Record Information |
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Version | 1.0 |
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Creation Date | 2016-06-03 12:35:00 UTC |
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Update Date | 2016-11-09 01:23:13 UTC |
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Accession Number | CHEM044799 |
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Identification |
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Common Name | 2-(4-(diethylaminopropylcarbamoyl)phenylazo)-3-oxo-N-(2,3-dihydro-2-oxobenzimidazol-5-yl)butyramide |
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Class | Small Molecule |
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Description | Not Available |
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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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2-[2-(4-{[3-(diethylamino)propyl]carbamoyl}phenyl)diazen-1-yl]-N-(2-hydroxy-1H-1,3-benzodiazol-6-yl)-3-oxobutanimidate | Generator |
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Chemical Formula | C25H31N7O4 |
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Average Molecular Mass | 493.568 g/mol |
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Monoisotopic Mass | 493.244 g/mol |
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CAS Registry Number | Not Available |
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IUPAC Name | 2-[2-(4-{[3-(diethylamino)propyl]carbamoyl}phenyl)diazen-1-yl]-N-(2-hydroxy-1H-1,3-benzodiazol-6-yl)-3-oxobutanimidic acid |
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Traditional Name | 2-[2-(4-{[3-(diethylamino)propyl]carbamoyl}phenyl)diazen-1-yl]-N-(2-hydroxy-3H-1,3-benzodiazol-5-yl)-3-oxobutanimidic acid |
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SMILES | CCN(CC)CCCNC(=O)C1=CC=C(C=C1)N=NC(C(C)=O)C(O)=NC1=CC2=C(C=C1)N=C(O)N2 |
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InChI Identifier | InChI=1S/C25H31N7O4/c1-4-32(5-2)14-6-13-26-23(34)17-7-9-18(10-8-17)30-31-22(16(3)33)24(35)27-19-11-12-20-21(15-19)29-25(36)28-20/h7-12,15,22H,4-6,13-14H2,1-3H3,(H,26,34)(H,27,35)(H2,28,29,36) |
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InChI Key | CLMHFPYRSACVJX-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | belongs to the class of organic compounds known as alpha amino acid amides. These are amide derivatives of alpha amino acids. |
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Kingdom | Organic compounds |
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Super Class | Organic acids and derivatives |
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Class | Carboxylic acids and derivatives |
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Sub Class | Amino acids, peptides, and analogues |
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Direct Parent | Alpha amino acid amides |
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Alternative Parents | |
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Substituents | - Alpha-amino acid amide
- Benzamide
- Benzimidazole
- Benzoic acid or derivatives
- Benzoyl
- N-arylamide
- Monocyclic benzene moiety
- Fatty acyl
- Fatty amide
- Benzenoid
- 1,3-dicarbonyl compound
- Azole
- Heteroaromatic compound
- Imidazole
- Azo compound
- Carboxamide group
- Ketone
- Secondary carboxylic acid amide
- Tertiary amine
- Tertiary aliphatic amine
- Urea
- Propargyl-type 1,3-dipolar organic compound
- Organic 1,3-dipolar compound
- Organoheterocyclic compound
- Azacycle
- Amine
- Carbonyl group
- Hydrocarbon derivative
- Organonitrogen compound
- Organooxygen compound
- Organic nitrogen compound
- Organic oxygen compound
- Organopnictogen compound
- Organic oxide
- Aromatic heteropolycyclic compound
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Molecular Framework | Aromatic heteropolycyclic compounds |
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External Descriptors | Not Available |
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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 LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0005-0964700000-90e7081472fad2e9deca | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0002-0911000000-a7b878adfbf4dce0b2a6 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0002-2900000000-99cc944e605c0a8c36d6 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0005-0091200000-fb048f5d9166af128c94 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-00kb-2495300000-7476df4619af6765c214 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-006t-6940000000-d99ab232c3e375642d87 | 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 | Not Available |
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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 | Not Available |
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PubChem Compound ID | 57490352 |
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Kegg Compound ID | Not Available |
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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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