1-methyl-2-(phenylmethoxycarbonylamino)benzimidazole-5-carboxylic acid

C17H15N3O4 — CID 155083666

IUPAC1-methyl-2-(phenylmethoxycarbonylamino)benzimidazole-5-carboxylic acid
SMILESCn1c(NC(=O)OCc2ccccc2)nc2cc(C(=O)O)ccc21
InChIInChI=1S/C17H15N3O4/c1-20-14-8-7-12(15(21)22)9-13(14)18-16(20)19-17(23)24-10-11-5-3-2-4-6-11/h2-9H,10H2,1H3,(H,21,22)(H,18,19,23)
InChIKeyCVFXFHBMJCMHLH-UHFFFAOYSA-N
MW325.32 g/mol
LogP3.02
Rot. Bonds4

About 1-methyl-2-(phenylmethoxycarbonylamino)benzimidazole-5-carboxylic acid

1-methyl-2-(phenylmethoxycarbonylamino)benzimidazole-5-carboxylic acid (PubChem CID 155083666) has the molecular formula C17H15N3O4 and a molecular weight of 325.32 g/mol. Its IUPAC name is 1-methyl-2-(phenylmethoxycarbonylamino)benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name1-methyl-2-(phenylmethoxycarbonylamino)benzimidazole-5-carboxylic acid
PubChem CID155083666
Molecular FormulaC17H15N3O4
Molecular Weight325.32 g/mol
Exact Mass325.11
IUPAC Name1-methyl-2-(phenylmethoxycarbonylamino)benzimidazole-5-carboxylic acid
SMILESCn1c(NC(=O)OCc2ccccc2)nc2cc(C(=O)O)ccc21
InChIInChI=1S/C17H15N3O4/c1-20-14-8-7-12(15(21)22)9-13(14)18-16(20)19-17(23)24-10-11-5-3-2-4-6-11/h2-9H,10H2,1H3,(H,21,22)(H,18,19,23)
InChIKeyCVFXFHBMJCMHLH-UHFFFAOYSA-N
XLogP3.02
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.32
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-methyl-2-(phenylmethoxycarbonylamino)benzimidazole-5-carboxylic 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

benzyl N-(4-cyclopropyl-1-methylbenzimidazol-2-yl)carbamate
CID 90878995
3-(4-methylpiperazin-1-yl)-4-(phenylmethoxycarbonylamino)benzoic acid
CID 118536103
4-fluoro-3-(phenylmethoxycarbonylamino)benzoic acid
CID 60827338
benzyl N-(1-methylindazol-5-yl)carbamate
CID 69411375
N-hydroxy-1-methyl-2-(2-phenylethylamino)benzimidazole-5-carboxamide
CID 129309588
1-methyl-2-[[1-methyl-5-(trifluoromethoxy)benzimidazol-2-yl]amino]benzimidazole-5-carboxylic acid
CID 155083643
2-(2,6-dichloroanilino)-1-methylbenzimidazole-5-carboxylic acid;methyl 2-(2,6-dichloroanilino)-1-methylbenzimidazole-5-carboxylate
CID 162200376
2-(hydroxymethyl)-1-methylbenzimidazole-5-carboxylic acid;hydrochloride
CID 126810084
1-(4-phenylmethoxyphenyl)benzimidazole-5-carboxylic acid
CID 4525945
N,N-dibenzyl-1,2-dimethylbenzimidazole-5-carboxamide
CID 100776245
3-(phenylmethoxycarbonylamino)imidazo[1,2-a]pyridine-7-carboxylic acid
CID 165478092
2-amino-1-(3-phenylmethoxy-4-propan-2-ylphenyl)benzimidazole-5-carboxylic acid
CID 118568911

Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-(phenylmethoxycarbonylamino)benzimidazole-5-carboxylic acid?
The IUPAC name of 1-methyl-2-(phenylmethoxycarbonylamino)benzimidazole-5-carboxylic acid (CID 155083666) is 1-methyl-2-(phenylmethoxycarbonylamino)benzimidazole-5-carboxylic acid.
What is the SMILES notation for 1-methyl-2-(phenylmethoxycarbonylamino)benzimidazole-5-carboxylic acid?
The canonical SMILES for 1-methyl-2-(phenylmethoxycarbonylamino)benzimidazole-5-carboxylic acid is Cn1c(NC(=O)OCc2ccccc2)nc2cc(C(=O)O)ccc21.
What is the InChIKey of 1-methyl-2-(phenylmethoxycarbonylamino)benzimidazole-5-carboxylic acid?
The InChIKey is CVFXFHBMJCMHLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O4/c1-20-14-8-7-12(15(21)22)9-13(14)18-16(20)19-17(23)24-10-11-5-3-2-4-6-11/h2-9H,10H2,1H3,(H,21,22)(H,18,19,23).
What are the key properties of 1-methyl-2-(phenylmethoxycarbonylamino)benzimidazole-5-carboxylic acid?
1-methyl-2-(phenylmethoxycarbonylamino)benzimidazole-5-carboxylic acid has a molecular weight of 325.32 g/mol, XLogP of 3.02, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-(phenylmethoxycarbonylamino)benzimidazole-5-carboxylic acid is sourced from PubChem (CID 155083666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).