3-ethyl-2-(pyridin-4-ylmethylcarbamoylamino)benzoic acid

C16H17N3O3 — CID 135222661

IUPAC3-ethyl-2-(pyridin-4-ylmethylcarbamoylamino)benzoic acid
SMILESCCc1cccc(C(=O)O)c1NC(=O)NCc1ccncc1
InChIInChI=1S/C16H17N3O3/c1-2-12-4-3-5-13(15(20)21)14(12)19-16(22)18-10-11-6-8-17-9-7-11/h3-9H,2,10H2,1H3,(H,20,21)(H2,18,19,22)
InChIKeyKHWCOAYHGBOEJF-UHFFFAOYSA-N
MW299.33 g/mol
LogP2.66
Rot. Bonds5

About 3-ethyl-2-(pyridin-4-ylmethylcarbamoylamino)benzoic acid

3-ethyl-2-(pyridin-4-ylmethylcarbamoylamino)benzoic acid (PubChem CID 135222661) has the molecular formula C16H17N3O3 and a molecular weight of 299.33 g/mol. Its IUPAC name is 3-ethyl-2-(pyridin-4-ylmethylcarbamoylamino)benzoic acid.

Molecular Properties

Compound Name3-ethyl-2-(pyridin-4-ylmethylcarbamoylamino)benzoic acid
PubChem CID135222661
Molecular FormulaC16H17N3O3
Molecular Weight299.33 g/mol
Exact Mass299.13
IUPAC Name3-ethyl-2-(pyridin-4-ylmethylcarbamoylamino)benzoic acid
SMILESCCc1cccc(C(=O)O)c1NC(=O)NCc1ccncc1
InChIInChI=1S/C16H17N3O3/c1-2-12-4-3-5-13(15(20)21)14(12)19-16(22)18-10-11-6-8-17-9-7-11/h3-9H,2,10H2,1H3,(H,20,21)(H2,18,19,22)
InChIKeyKHWCOAYHGBOEJF-UHFFFAOYSA-N
XLogP2.66
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.33
LogP ≤ 52.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 3-ethyl-2-(pyridin-4-ylmethylcarbamoylamino)benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(benzylcarbamoylamino)-3-methylbenzoic acid
CID 61182875
1-(3-chloro-2-methylphenyl)-3-(pyridin-4-ylmethyl)urea
CID 6470630
2-hydroxy-5-(pyridin-4-ylmethylcarbamoylamino)benzoic acid
CID 61200541
2-fluoro-5-(pyridin-4-ylmethylcarbamoylamino)benzoic acid
CID 61196451
2-chloro-4-(pyridin-4-ylmethylcarbamoylamino)benzoic acid
CID 61398635
1-[2-(methoxymethyl)phenyl]-3-(pyridin-4-ylmethyl)urea
CID 47034851
2-methyl-3-(pyridin-3-ylmethylcarbamoylamino)benzoic acid
CID 62948416
1-N'-(2-ethylphenyl)-1-N-(pyridin-4-ylmethyl)cyclopropane-1,1-dicarboxamide
CID 108976988
3-(benzylcarbamoylamino)-2-hydroxybenzoic acid
CID 104833448
3-methyl-2-(propylcarbamoylamino)benzoic acid
CID 28785842
6-(2-ethyl-6-methylanilino)-N-(pyridin-4-ylmethyl)pyridazine-3-carboxamide
CID 109121427
1-(2,6-diethylphenyl)-3-(thiophen-2-ylmethyl)urea
CID 47195993

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-2-(pyridin-4-ylmethylcarbamoylamino)benzoic acid?
The IUPAC name of 3-ethyl-2-(pyridin-4-ylmethylcarbamoylamino)benzoic acid (CID 135222661) is 3-ethyl-2-(pyridin-4-ylmethylcarbamoylamino)benzoic acid.
What is the SMILES notation for 3-ethyl-2-(pyridin-4-ylmethylcarbamoylamino)benzoic acid?
The canonical SMILES for 3-ethyl-2-(pyridin-4-ylmethylcarbamoylamino)benzoic acid is CCc1cccc(C(=O)O)c1NC(=O)NCc1ccncc1.
What is the InChIKey of 3-ethyl-2-(pyridin-4-ylmethylcarbamoylamino)benzoic acid?
The InChIKey is KHWCOAYHGBOEJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O3/c1-2-12-4-3-5-13(15(20)21)14(12)19-16(22)18-10-11-6-8-17-9-7-11/h3-9H,2,10H2,1H3,(H,20,21)(H2,18,19,22).
What are the key properties of 3-ethyl-2-(pyridin-4-ylmethylcarbamoylamino)benzoic acid?
3-ethyl-2-(pyridin-4-ylmethylcarbamoylamino)benzoic acid has a molecular weight of 299.33 g/mol, XLogP of 2.66, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-2-(pyridin-4-ylmethylcarbamoylamino)benzoic acid is sourced from PubChem (CID 135222661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).