N-(2,4-Dimethoxy-benzyl)-N'-(2-pyridin-2-yl-ethyl)-oxalamide
Relevant Data
Food Additives Approved in the United States:
Food Additives Approved by WHO:
General Information
| Chemical name | N-(2,4-Dimethoxy-benzyl)-N'-(2-pyridin-2-yl-ethyl)-oxalamide |
| CAS number | 745047-53-4 |
| JECFA number | 1768 |
| Flavouring type | substances |
| FL No. | 16.099 |
| Mixture | No |
| Purity of the named substance at least 95% unless otherwise specified | |
| Reference body | EFSA |
From webgate.ec.europa.eu
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 11739408 |
| IUPAC Name | N'-[(2,4-dimethoxyphenyl)methyl]-N-(2-pyridin-2-ylethyl)oxamide |
| InChI | InChI=1S/C18H21N3O4/c1-24-15-7-6-13(16(11-15)25-2)12-21-18(23)17(22)20-10-8-14-5-3-4-9-19-14/h3-7,9,11H,8,10,12H2,1-2H3,(H,20,22)(H,21,23) |
| InChI Key | HETCYFFYGYGQSP-UHFFFAOYSA-N |
| Canonical SMILES | COC1=CC(=C(C=C1)CNC(=O)C(=O)NCCC2=CC=CC=N2)OC |
| Molecular Formula | C18H21N3O4 |
| Wikipedia | N1-(2,4-dimethoxybenzyl)-N2-(2-(pyridin-2-yl)ethyl)oxalamide |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 343.383 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 5 |
| Rotatable Bond Count | 7 |
| Complexity | 433.0 |
| CACTVS Substructure Key Fingerprint | A A A D c e B 7 O 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 + L E 8 b u U M C h n 1 h X I 6 A e Q 8 C 4 O I A A A C A A I A A B A A A A Q A B A A A A A A A A A A A A = = |
| Topological Polar Surface Area | 89.6 |
| Monoisotopic Mass | 343.153 |
| Exact Mass | 343.153 |
| XLogP3 | None |
| XLogP3-AA | 1.6 |
| 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- | 0.8864 |
| Human Intestinal Absorption | HIA+ | 0.6568 |
| Caco-2 Permeability | Caco2- | 0.6078 |
| P-glycoprotein Substrate | Substrate | 0.7891 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8408 |
| Non-inhibitor | 0.6769 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.7527 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.6404 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8254 |
| CYP450 2D6 Substrate | Non-substrate | 0.7894 |
| CYP450 3A4 Substrate | Substrate | 0.6058 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.5916 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.7494 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9344 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.7757 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.5811 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.6486 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9704 |
| Inhibitor | 0.7349 | |
| AMES Toxicity | Non AMES toxic | 0.7635 |
| Carcinogens | Non-carcinogens | 0.9030 |
| Fish Toxicity | Low FHMT | 0.5416 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9001 |
| Honey Bee Toxicity | Low HBT | 0.8427 |
| Biodegradation | Not ready biodegradable | 0.9867 |
| Acute Oral Toxicity | III | 0.7570 |
| Carcinogenicity (Three-class) | Non-required | 0.6832 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.0036 | LogS |
| Caco-2 Permeability | 0.4656 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.2897 | LD50, mol/kg |
| Fish Toxicity | 1.5760 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.1507 | 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 - M-dimethoxybenzene - Dimethoxybenzene - Phenoxy compound - Anisole - Phenol ether - Methoxybenzene - Alkyl aryl ether - Monocyclic benzene moiety - Pyridine - Benzenoid - Heteroaromatic compound - Secondary carboxylic acid amide - Carboxamide group - Azacycle - Ether - Organoheterocyclic compound - Organic nitrogen compound - Hydrocarbon derivative - Organooxygen compound - Organonitrogen 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