Record Information |
---|
Version | 1.0 |
---|
Creation Date | 2016-06-03 12:23:46 UTC |
---|
Update Date | 2016-11-09 01:23:09 UTC |
---|
Accession Number | CHEM044582 |
---|
Identification |
---|
Common Name | (1R,2S,5R)-5-methyl-2-(propan-2-yl)-N-[2-(pyridin-2-yl)ethyl]cyclohexanecarboxamide |
---|
Class | Small Molecule |
---|
Description | Not Available |
---|
Contaminant Sources | |
---|
Contaminant Type | Not Available |
---|
Chemical Structure | |
---|
Synonyms | Value | Source |
---|
(1R,2S,5R)-5-Methyl-2-(propan-2-yl)-N-[2-(pyridin-2-yl)ethyl]cyclohexane-1-carboximidate | Generator |
|
---|
Chemical Formula | C18H28N2O |
---|
Average Molecular Mass | 288.435 g/mol |
---|
Monoisotopic Mass | 288.220 g/mol |
---|
CAS Registry Number | 847565-09-7 |
---|
IUPAC Name | (1R,2S,5R)-5-methyl-2-(propan-2-yl)-N-[2-(pyridin-2-yl)ethyl]cyclohexane-1-carboximidic acid |
---|
Traditional Name | (1R,2S,5R)-2-isopropyl-5-methyl-N-[2-(pyridin-2-yl)ethyl]cyclohexane-1-carboximidic acid |
---|
SMILES | [H][C@@]1(C)CC[C@@]([H])(C(C)C)[C@@]([H])(C1)C(O)=NCCC1=CC=CC=N1 |
---|
InChI Identifier | InChI=1S/C18H28N2O/c1-13(2)16-8-7-14(3)12-17(16)18(21)20-11-9-15-6-4-5-10-19-15/h4-6,10,13-14,16-17H,7-9,11-12H2,1-3H3,(H,20,21)/t14-,16+,17-/m1/s1 |
---|
InChI Key | WXABJFUNSDXVNH-HYVNUMGLSA-N |
---|
Chemical Taxonomy |
---|
Description | belongs to the class of organic compounds known as aromatic monoterpenoids. These are monoterpenoids containing at least one aromatic ring. |
---|
Kingdom | Organic compounds |
---|
Super Class | Lipids and lipid-like molecules |
---|
Class | Prenol lipids |
---|
Sub Class | Monoterpenoids |
---|
Direct Parent | Aromatic monoterpenoids |
---|
Alternative Parents | |
---|
Substituents | - Aromatic monoterpenoid
- Monocyclic monoterpenoid
- P-menthane monoterpenoid
- Pyridine
- Heteroaromatic compound
- Carboxamide group
- Secondary carboxylic acid amide
- Organoheterocyclic compound
- Carboxylic acid derivative
- Azacycle
- Organic oxide
- Organic nitrogen compound
- Organopnictogen compound
- Organooxygen compound
- Organonitrogen compound
- Organic oxygen compound
- Carbonyl group
- Hydrocarbon derivative
- Aromatic heteromonocyclic compound
|
---|
Molecular Framework | Aromatic heteromonocyclic compounds |
---|
External Descriptors | Not Available |
---|
Biological Properties |
---|
Status | Detected and Not Quantified |
---|
Origin | Not Available |
---|
Cellular Locations | Not Available |
---|
Biofluid Locations | Not Available |
---|
Tissue Locations | Not Available |
---|
Pathways | Not Available |
---|
Applications | Not Available |
---|
Biological Roles | Not Available |
---|
Chemical Roles | Not Available |
---|
Physical Properties |
---|
State | Not Available |
---|
Appearance | Not Available |
---|
Experimental Properties | Property | Value |
---|
Melting Point | Not Available | Boiling Point | Not Available | Solubility | Not Available |
|
---|
Predicted Properties | |
---|
Spectra |
---|
Spectra | Spectrum Type | Description | Splash Key | View |
---|
Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-000i-0690000000-c1f7dd7872366ddaa7fd | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0avr-1920000000-011cbc6b879757654ba5 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0a4i-9600000000-ec80a6973b3f62a9b167 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-000i-0190000000-6052c66cebf78cd70bd3 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-000i-2970000000-01c7f41a57cf78fa71d8 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0006-8900000000-11a0166857f156bc9174 | Spectrum |
|
---|
Toxicity Profile |
---|
Route of Exposure | Not Available |
---|
Mechanism of Toxicity | Not Available |
---|
Metabolism | Not Available |
---|
Toxicity Values | Not Available |
---|
Lethal Dose | Not Available |
---|
Carcinogenicity (IARC Classification) | Not Available |
---|
Uses/Sources | Not Available |
---|
Minimum Risk Level | Not Available |
---|
Health Effects | Not Available |
---|
Symptoms | Not Available |
---|
Treatment | Not Available |
---|
Concentrations |
---|
| Not Available |
---|
External Links |
---|
DrugBank ID | Not Available |
---|
HMDB ID | Not Available |
---|
FooDB ID | Not Available |
---|
Phenol Explorer ID | Not Available |
---|
KNApSAcK ID | Not Available |
---|
BiGG ID | Not Available |
---|
BioCyc ID | Not Available |
---|
METLIN ID | Not Available |
---|
PDB ID | Not Available |
---|
Wikipedia Link | Not Available |
---|
Chemspider ID | Not Available |
---|
ChEBI ID | Not Available |
---|
PubChem Compound ID | 25126651 |
---|
Kegg Compound ID | Not Available |
---|
YMDB ID | Not Available |
---|
ECMDB ID | Not Available |
---|
References |
---|
Synthesis Reference | Not Available |
---|
MSDS | Not Available |
---|
General References | Not Available |
---|