3-[(6-ethoxy-1H-benzimidazol-2-yl)amino]benzoic acid

C16H15N3O3 — CID 50878352

IUPAC3-[(6-ethoxy-1H-benzimidazol-2-yl)amino]benzoic acid
SMILESCCOc1ccc2nc(Nc3cccc(C(=O)O)c3)[nH]c2c1
InChIInChI=1S/C16H15N3O3/c1-2-22-12-6-7-13-14(9-12)19-16(18-13)17-11-5-3-4-10(8-11)15(20)21/h3-9H,2H2,1H3,(H,20,21)(H2,17,18,19)
InChIKeyBOEXBZIAIUMNIY-UHFFFAOYSA-N
MW297.31 g/mol
LogP3.40
Rot. Bonds5

About 3-[(6-ethoxy-1H-benzimidazol-2-yl)amino]benzoic acid

3-[(6-ethoxy-1H-benzimidazol-2-yl)amino]benzoic acid (PubChem CID 50878352) has the molecular formula C16H15N3O3 and a molecular weight of 297.31 g/mol. Its IUPAC name is 3-[(6-ethoxy-1H-benzimidazol-2-yl)amino]benzoic acid.

Molecular Properties

Compound Name3-[(6-ethoxy-1H-benzimidazol-2-yl)amino]benzoic acid
PubChem CID50878352
Molecular FormulaC16H15N3O3
Molecular Weight297.31 g/mol
Exact Mass297.11
IUPAC Name3-[(6-ethoxy-1H-benzimidazol-2-yl)amino]benzoic acid
SMILESCCOc1ccc2nc(Nc3cccc(C(=O)O)c3)[nH]c2c1
InChIInChI=1S/C16H15N3O3/c1-2-22-12-6-7-13-14(9-12)19-16(18-13)17-11-5-3-4-10(8-11)15(20)21/h3-9H,2H2,1H3,(H,20,21)(H2,17,18,19)
InChIKeyBOEXBZIAIUMNIY-UHFFFAOYSA-N
XLogP3.40
TPSA87.24 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.31
LogP ≤ 53.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 3-[(6-ethoxy-1H-benzimidazol-2-yl)amino]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

6-ethoxy-N-(4-methoxyphenyl)-1H-benzimidazol-2-amine
CID 50878343
2-(3-methylsulfonylanilino)-3H-benzimidazole-5-carboxylic acid
CID 82563075
6-methoxy-N-(3-methoxyphenyl)-1H-benzimidazol-2-amine
CID 82562561
2-(4-tert-butylanilino)-3H-benzimidazole-5-carboxylic acid
CID 82563058
N-(6-dodecoxy-1H-benzimidazol-2-yl)benzamide
CID 57099013
1-[4-[(2-anilino-3H-benzimidazol-5-yl)oxy]-2-pyridinyl]propan-1-one
CID 157132919
3-[(6-ethoxy-3-ethoxycarbonylquinolin-4-yl)amino]benzoic acid
CID 1187193
N-(3-acetylphenyl)-2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]acetamide
CID 1205153
3-[[4-[(3-ethoxyanilino)methyl]phenyl]methylamino]benzoic acid
CID 166909603
2-(6-ethoxy-1H-benzimidazol-2-yl)acetic acid
CID 82331853
ethyl 2-(3-nitroanilino)-3H-benzimidazole-5-carboxylate
CID 82563148
6-methoxy-N-(3-methylsulfonylphenyl)-1H-benzimidazol-2-amine
CID 82562597

Frequently Asked Questions

What is the IUPAC name of 3-[(6-ethoxy-1H-benzimidazol-2-yl)amino]benzoic acid?
The IUPAC name of 3-[(6-ethoxy-1H-benzimidazol-2-yl)amino]benzoic acid (CID 50878352) is 3-[(6-ethoxy-1H-benzimidazol-2-yl)amino]benzoic acid.
What is the SMILES notation for 3-[(6-ethoxy-1H-benzimidazol-2-yl)amino]benzoic acid?
The canonical SMILES for 3-[(6-ethoxy-1H-benzimidazol-2-yl)amino]benzoic acid is CCOc1ccc2nc(Nc3cccc(C(=O)O)c3)[nH]c2c1.
What is the InChIKey of 3-[(6-ethoxy-1H-benzimidazol-2-yl)amino]benzoic acid?
The InChIKey is BOEXBZIAIUMNIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O3/c1-2-22-12-6-7-13-14(9-12)19-16(18-13)17-11-5-3-4-10(8-11)15(20)21/h3-9H,2H2,1H3,(H,20,21)(H2,17,18,19).
What are the key properties of 3-[(6-ethoxy-1H-benzimidazol-2-yl)amino]benzoic acid?
3-[(6-ethoxy-1H-benzimidazol-2-yl)amino]benzoic acid has a molecular weight of 297.31 g/mol, XLogP of 3.40, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-ethoxy-1H-benzimidazol-2-yl)amino]benzoic acid is sourced from PubChem (CID 50878352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).