N1-(2-METHOXY-4-METHYLBENZYL)-N2-(2-(5-METHYLPYRIDIN-2-YL)ETHYL)OXALAMIDE
Relevant Data
Food Additives Approved in the United States
Flavouring Substances Approved by European Union:
General Information
| CAS number: | 745047-94-3 |
| JECFA number: | 1769 |
| FEMA number: | 4234 |
| Functional Class: |
Flavouring Agent FLAVOURING_AGENT |
From apps.who.int
Evaluations
| Evaluation year: | 2007 |
| ADI: | No safety concern at current levels of intake when used as a flavouring agent |
| Report: | TRS 947-JECFA68/ |
| Tox Monograph: | FAS 59-JECFA68/ |
| Specification: | FAO JECFA Monographs 4-JECFA 68/ . N |
From apps.who.int
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 11210019 |
| IUPAC Name | N'-[(2-methoxy-4-methylphenyl)methyl]-N-[2-(5-methylpyridin-2-yl)ethyl]oxamide |
| InChI | InChI=1S/C19H23N3O3/c1-13-4-6-15(17(10-13)25-3)12-22-19(24)18(23)20-9-8-16-7-5-14(2)11-21-16/h4-7,10-11H,8-9,12H2,1-3H3,(H,20,23)(H,22,24) |
| InChI Key | GDMDCNCFVKXNAN-UHFFFAOYSA-N |
| Canonical SMILES | CC1=CC(=C(C=C1)CNC(=O)C(=O)NCCC2=NC=C(C=C2)C)OC |
| Molecular Formula | C19H23N3O3 |
| Wikipedia | N1-(2-methoxy-4-methylbenzyl)-N2-(2-(5-methylpyridin-2-yl)ethyl)oxalamide |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 341.411 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 6 |
| Complexity | 444.0 |
| 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 H 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 | 341.174 |
| Exact Mass | 341.174 |
| XLogP3 | None |
| XLogP3-AA | 2.4 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 25 |
| 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- | 0.7850 |
| Human Intestinal Absorption | HIA+ | 0.8257 |
| Caco-2 Permeability | Caco2- | 0.5299 |
| P-glycoprotein Substrate | Substrate | 0.7761 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.6743 |
| Non-inhibitor | 0.5828 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.7580 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.7917 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7979 |
| CYP450 2D6 Substrate | Non-substrate | 0.7376 |
| CYP450 3A4 Substrate | Substrate | 0.6454 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.6013 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8023 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9214 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8301 |
| CYP450 3A4 Inhibitor | Inhibitor | 0.5433 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.6284 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9667 |
| Inhibitor | 0.8473 | |
| AMES Toxicity | Non AMES toxic | 0.7651 |
| Carcinogens | Non-carcinogens | 0.8964 |
| Fish Toxicity | Low FHMT | 0.6493 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.7869 |
| Honey Bee Toxicity | Low HBT | 0.8268 |
| Biodegradation | Not ready biodegradable | 0.9943 |
| Acute Oral Toxicity | III | 0.7398 |
| Carcinogenicity (Three-class) | Non-required | 0.6597 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.3820 | LogS |
| Caco-2 Permeability | 0.7847 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.3121 | LD50, mol/kg |
| Fish Toxicity | 1.7271 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.0726 | 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 - Methylpyridine - 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