| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-06-03 11:38:24 UTC |
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| Update Date | 2016-11-09 01:23:03 UTC |
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| Accession Number | CHEM044058 |
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| Identification |
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| Common Name | 2-ethyl-5-methyl-3,3-diphenylpyraline |
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| Class | Small Molecule |
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| Description | 2-Ethyl-5-methyl-3,3-diphenyl-1-pyrroline is a metabolite of methadone. Methadone (also known as Symoron, Dolophine, Amidone, Methadose, Physeptone, Heptadon, Phy and many other names) is a synthetic opioid, used medically as an analgesic and a maintenance anti-addictive for use in patients with opioid dependency. It was developed in Germany in 1937. Although chemically unlike morphine or heroin, methadone acts on the same opioid receptors as these drugs, and thus has many of the same effects. (Wikipedia) |
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| Contaminant Sources | |
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| Contaminant Type | Not Available |
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| Chemical Structure | |
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| Synonyms | | Value | Source |
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| EMDP | Kegg | | 2-Ethyl-5-methyl-3,3-diphenylpyrroline | HMDB | | EMDP-3,3 | HMDB |
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| Chemical Formula | C19H21N |
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| Average Molecular Mass | 263.377 g/mol |
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| Monoisotopic Mass | 263.167 g/mol |
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| CAS Registry Number | 30223-74-6 |
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| IUPAC Name | 5-ethyl-2-methyl-4,4-diphenyl-3,4-dihydro-2H-pyrrole |
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| Traditional Name | EMDP |
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| SMILES | CCC1=NC(C)CC1(C1=CC=CC=C1)C1=CC=CC=C1 |
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| InChI Identifier | InChI=1S/C19H21N/c1-3-18-19(14-15(2)20-18,16-10-6-4-7-11-16)17-12-8-5-9-13-17/h4-13,15H,3,14H2,1-2H3 |
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| InChI Key | UPZKJIHNKKJIKX-UHFFFAOYSA-N |
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| Chemical Taxonomy |
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| Description | belongs to the class of organic compounds known as diphenylmethanes. Diphenylmethanes are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups. |
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| Kingdom | Organic compounds |
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| Super Class | Benzenoids |
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| Class | Benzene and substituted derivatives |
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| Sub Class | Diphenylmethanes |
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| Direct Parent | Diphenylmethanes |
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| Alternative Parents | |
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| Substituents | - Diphenylmethane
- 3-phenylpyrroline
- Pyrroline
- Pyrrole
- Ketimine
- Azacycle
- Organoheterocyclic compound
- Organic 1,3-dipolar compound
- Propargyl-type 1,3-dipolar organic compound
- Organic nitrogen compound
- Organopnictogen compound
- Hydrocarbon derivative
- Organonitrogen compound
- Imine
- Aromatic heteromonocyclic compound
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| Molecular Framework | Aromatic heteromonocyclic compounds |
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| External Descriptors | |
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| Biological Properties |
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| Status | Detected and Not Quantified |
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| Origin | Not Available |
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| Cellular Locations | Not Available |
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| Biofluid Locations | Not Available |
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| Tissue Locations | Not Available |
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| Pathways | Not Available |
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| Applications | Not Available |
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| Biological Roles | Not Available |
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| Chemical Roles | Not Available |
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| Physical Properties |
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| State | Not Available |
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| Appearance | Not Available |
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| Experimental Properties | | Property | Value |
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| Melting Point | Not Available | | Boiling Point | Not Available | | Solubility | Not Available |
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| Predicted Properties | |
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| Spectra |
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| Spectra | | Spectrum Type | Description | Splash Key | View |
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| Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive | splash10-00o1-2790000000-f8d27b09936ac747df65 | Spectrum | | Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive | Not Available | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-03di-0090000000-23bdb7656f6f493e2b64 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-03k9-1090000000-0b3db8d5e0b3320b2ae4 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-054x-9870000000-5d91989611d288405b34 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-03di-0090000000-283562a2b5ae12b23985 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-03di-0090000000-81e514d7facd1461aa54 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-00uv-3090000000-35193535e6dc3fca99a2 | Spectrum |
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| Toxicity Profile |
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| Route of Exposure | Not Available |
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| Mechanism of Toxicity | Not Available |
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| Metabolism | Not Available |
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| Toxicity Values | Not Available |
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| Lethal Dose | Not Available |
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| Carcinogenicity (IARC Classification) | Not Available |
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| Uses/Sources | Not Available |
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| Minimum Risk Level | Not Available |
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| Health Effects | Not Available |
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| Symptoms | Not Available |
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| Treatment | Not Available |
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| Concentrations |
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| Not Available |
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| External Links |
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| DrugBank ID | Not Available |
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| HMDB ID | HMDB0060672 |
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| FooDB ID | Not Available |
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| Phenol Explorer ID | Not Available |
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| KNApSAcK ID | Not Available |
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| BiGG ID | Not Available |
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| BioCyc ID | Not Available |
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| METLIN ID | Not Available |
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| PDB ID | Not Available |
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| Wikipedia Link | Not Available |
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| Chemspider ID | Not Available |
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| ChEBI ID | 80646 |
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| PubChem Compound ID | 9879368 |
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| Kegg Compound ID | C16660 |
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| YMDB ID | Not Available |
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| ECMDB ID | Not Available |
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| References |
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| Synthesis Reference | Not Available |
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| MSDS | Not Available |
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| General References | Not Available |
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