N-ETHYL-2-ISOPROPYL-5-METHYLCYCLOHEXANE CARBOXAMIDE
Relevant Data
Food Additives Approved by WHO:
Flavouring Substances Approved by European Union:
General Information
| Mainterm | N-ETHYL-2-ISOPROPYL-5-METHYLCYCLOHEXANE CARBOXAMIDE |
| Doc Type | ASP |
| CAS Reg.No.(or other ID) | 39711-79-0 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 62907 |
| IUPAC Name | N-ethyl-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide |
| InChI | InChI=1S/C13H25NO/c1-5-14-13(15)12-8-10(4)6-7-11(12)9(2)3/h9-12H,5-8H2,1-4H3,(H,14,15) |
| InChI Key | VUNOFAIHSALQQH-UHFFFAOYSA-N |
| Canonical SMILES | CCNC(=O)C1CC(CCC1C(C)C)C |
| Molecular Formula | C13H25NO |
| Wikipedia | ethyl menthane carboxamide |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 211.349 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 3 |
| Complexity | 213.0 |
| CACTVS Substructure Key Fingerprint | A A A D c e B y I A A A A A A A A A A A A A A A A A A A A A A A A A A w A A A A A A A A A A A A A A A A H g A Q A A A A D Q D B g A Q C A A L A A A A I A A E Q E A A A A A A A A A A A A I E I A A A A A B I A g A A E A A A A F g C A A A E Y i M C O g A A A A A A A A A C A A A Q A A C A A A A A A A A A A A A = = |
| Topological Polar Surface Area | 29.1 |
| Monoisotopic Mass | 211.194 |
| Exact Mass | 211.194 |
| XLogP3 | None |
| XLogP3-AA | 3.5 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 15 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 3 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| Isotope Atom Count | 0 |
| Covalently-Bonded Unit Count | 1 |
From Pubchem
ADMET Predicted Profile --- Classification
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.9932 |
| Human Intestinal Absorption | HIA+ | 1.0000 |
| Caco-2 Permeability | Caco2+ | 0.6389 |
| P-glycoprotein Substrate | Non-substrate | 0.6404 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.6558 |
| Non-inhibitor | 0.6711 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.7979 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.4869 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8285 |
| CYP450 2D6 Substrate | Non-substrate | 0.6605 |
| CYP450 3A4 Substrate | Non-substrate | 0.5051 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.6411 |
| CYP450 2C9 Inhibitor | Inhibitor | 0.5685 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8301 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.6594 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.7949 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.5773 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9610 |
| Non-inhibitor | 0.7389 | |
| AMES Toxicity | Non AMES toxic | 0.9136 |
| Carcinogens | Non-carcinogens | 0.7781 |
| Fish Toxicity | High FHMT | 0.8632 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9978 |
| Honey Bee Toxicity | Low HBT | 0.6081 |
| Biodegradation | Not ready biodegradable | 0.6071 |
| Acute Oral Toxicity | III | 0.7364 |
| Carcinogenicity (Three-class) | Non-required | 0.6660 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.8882 | LogS |
| Caco-2 Permeability | 1.5444 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.6501 | LD50, mol/kg |
| Fish Toxicity | 0.9093 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.4783 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Lipids and lipid-like molecules |
| Class | Prenol lipids |
| Subclass | Monoterpenoids |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Menthane monoterpenoids |
| Alternative Parents | |
| Molecular Framework | Aliphatic homomonocyclic compounds |
| Substituents | P-menthane monoterpenoid - Monocyclic monoterpenoid - Secondary carboxylic acid amide - Carboxamide group - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Carbonyl group - Aliphatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as menthane monoterpenoids. These are monoterpenoids with a structure based on the o-, m-, or p-menthane backbone. P-menthane consists of the cyclohexane ring with a methyl group and a (2-methyl)-propyl group at the 1 and 4 ring position, respectively. The o- and m- menthanes are much rarer, and presumably arise by alkyl migration of p-menthanes. |
From ClassyFire