(+/-)-N,N-DIMETHYL MENTHYL SUCCINAMIDE
Relevant Data
Food Additives Approved in the United States
Flavouring Substances Approved by European Union:
General Information
Chemical Names: | N,N-DIMETHYL N’-(3-MENTHYL) SUCCINAMIDE |
CAS number: | 745047-97-6 |
JECFA number: | 1770 |
FEMA number: | 4231 |
Functional Class: |
Flavouring Agent FLAVOURING_AGENT |
From apps.who.int
Evaluations
Evaluation year: | 2008 |
ADI: | No safety concern at current levels of intake when used as a flavouring agent |
Meeting: | 69 |
Specs Code: | S |
Report: | RS 952-JECFA 69/155 |
Tox Monograph: | FAS 60-JECFA 69/629 |
Specification: | FAO JECFA Monographs 5/136 |
From apps.who.int
Computed Descriptors
Download SDF2D Structure | |
CID | 11221120 |
IUPAC Name | N'-[(2-methoxy-4-methylphenyl)methyl]-N-(2-pyridin-2-ylethyl)oxamide |
InChI | InChI=1S/C18H21N3O3/c1-13-6-7-14(16(11-13)24-2)12-21-18(23)17(22)20-10-8-15-5-3-4-9-19-15/h3-7,9,11H,8,10,12H2,1-2H3,(H,20,22)(H,21,23) |
InChI Key | DWXUCYSOIKPLJM-UHFFFAOYSA-N |
Canonical SMILES | CC1=CC(=C(C=C1)CNC(=O)C(=O)NCCC2=CC=CC=N2)OC |
Molecular Formula | C18H21N3O3 |
Wikipedia | N1-(2-methoxy-4-methylbenzyl)-N2-(2-(pyridin-2-yl)ethyl)oxalamide |
From Pubchem
Computed Properties
Property Name | Property Value |
---|---|
Molecular Weight | 327.384 |
Hydrogen Bond Donor Count | 2 |
Hydrogen Bond Acceptor Count | 4 |
Rotatable Bond Count | 6 |
Complexity | 416.0 |
CACTVS Substructure Key Fingerprint | A A A D c e B 7 M 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 8 Q A A A A A A A A A A B w A A A H g A Q A A A A D A z B n g Y + h p L I F A C o A z V 3 V A C C i C A x I i A I 2 K C + b J g M Z u L E 8 b u U M C h m 1 h H I 6 A e Q w D A O Q A A B A A A I A A C A A A I A A B A A A A A A A A A A A A = = |
Topological Polar Surface Area | 80.3 |
Monoisotopic Mass | 327.158 |
Exact Mass | 327.158 |
XLogP3 | None |
XLogP3-AA | 2.0 |
Compound Is Canonicalized | True |
Formal Charge | 0 |
Heavy Atom Count | 24 |
Defined Atom Stereocenter Count | 0 |
Undefined Atom Stereocenter Count | 0 |
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- | 0.8070 |
Human Intestinal Absorption | HIA+ | 0.8403 |
Caco-2 Permeability | Caco2- | 0.5383 |
P-glycoprotein Substrate | Substrate | 0.7803 |
P-glycoprotein Inhibitor | Non-inhibitor | 0.7483 |
Non-inhibitor | 0.6680 | |
Renal Organic Cation Transporter | Non-inhibitor | 0.7231 |
Distribution | ||
Subcellular localization | Mitochondria | 0.7933 |
Metabolism | ||
CYP450 2C9 Substrate | Non-substrate | 0.8088 |
CYP450 2D6 Substrate | Non-substrate | 0.7376 |
CYP450 3A4 Substrate | Substrate | 0.6042 |
CYP450 1A2 Inhibitor | Non-inhibitor | 0.5763 |
CYP450 2C9 Inhibitor | Non-inhibitor | 0.7902 |
CYP450 2D6 Inhibitor | Non-inhibitor | 0.9107 |
CYP450 2C19 Inhibitor | Non-inhibitor | 0.8060 |
CYP450 3A4 Inhibitor | Non-inhibitor | 0.5913 |
CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.5923 |
Excretion | ||
Toxicity | ||
Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9693 |
Inhibitor | 0.8491 | |
AMES Toxicity | Non AMES toxic | 0.7377 |
Carcinogens | Non-carcinogens | 0.9105 |
Fish Toxicity | Low FHMT | 0.6530 |
Tetrahymena Pyriformis Toxicity | High TPT | 0.7539 |
Honey Bee Toxicity | Low HBT | 0.8512 |
Biodegradation | Not ready biodegradable | 0.9908 |
Acute Oral Toxicity | III | 0.7621 |
Carcinogenicity (Three-class) | Non-required | 0.6728 |
From admetSAR
ADMET Predicted Profile --- Regression
Model | Value | Unit |
---|---|---|
Absorption | ||
Aqueous solubility | -2.1054 | LogS |
Caco-2 Permeability | 0.6890 | LogPapp, cm/s |
Distribution | ||
Metabolism | ||
Excretion | ||
Toxicity | ||
Rat Acute Toxicity | 2.2747 | LD50, mol/kg |
Fish Toxicity | 1.7295 | pLC50, mg/L |
Tetrahymena Pyriformis Toxicity | 0.0248 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
Kingdom | Organic compounds |
---|---|
Superclass | Organic acids and derivatives |
Class | Carboxylic acids and derivatives |
Subclass | Amino acids, peptides, and analogues |
Intermediate Tree Nodes | Amino acids and derivatives - Alpha amino acids and derivatives |
Direct Parent | Alpha amino acid amides |
Alternative Parents | |
Molecular Framework | Aromatic heteromonocyclic compounds |
Substituents | Alpha-amino acid amide - Phenoxy compound - Anisole - Phenol ether - Methoxybenzene - Alkyl aryl ether - Toluene - Monocyclic benzene moiety - Pyridine - Benzenoid - Heteroaromatic compound - Carboxamide group - Secondary carboxylic acid amide - Azacycle - Ether - Organoheterocyclic compound - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Carbonyl group - Organic oxide - Organopnictogen compound - Organic oxygen compound - Aromatic heteromonocyclic compound |
Description | This compound belongs to the class of organic compounds known as alpha amino acid amides. These are amide derivatives of alpha amino acids. |
From ClassyFire