2-[(3,4-dimethoxybenzoyl)amino]-1H-benzimidazole-4-carboxylic acid

C17H15N3O5 — CID 68972066

IUPAC2-[(3,4-dimethoxybenzoyl)amino]-1H-benzimidazole-4-carboxylic acid
SMILESCOc1ccc(C(=O)Nc2nc3c(C(=O)O)cccc3[nH]2)cc1OC
InChIInChI=1S/C17H15N3O5/c1-24-12-7-6-9(8-13(12)25-2)15(21)20-17-18-11-5-3-4-10(16(22)23)14(11)19-17/h3-8H,1-2H3,(H,22,23)(H2,18,19,20,21)
InChIKeyCNXRMSKXXPFEKR-UHFFFAOYSA-N
MW341.32 g/mol
LogP2.53
Rot. Bonds5

About 2-[(3,4-dimethoxybenzoyl)amino]-1H-benzimidazole-4-carboxylic acid

2-[(3,4-dimethoxybenzoyl)amino]-1H-benzimidazole-4-carboxylic acid (PubChem CID 68972066) has the molecular formula C17H15N3O5 and a molecular weight of 341.32 g/mol. Its IUPAC name is 2-[(3,4-dimethoxybenzoyl)amino]-1H-benzimidazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[(3,4-dimethoxybenzoyl)amino]-1H-benzimidazole-4-carboxylic acid
PubChem CID68972066
Molecular FormulaC17H15N3O5
Molecular Weight341.32 g/mol
Exact Mass341.10
IUPAC Name2-[(3,4-dimethoxybenzoyl)amino]-1H-benzimidazole-4-carboxylic acid
SMILESCOc1ccc(C(=O)Nc2nc3c(C(=O)O)cccc3[nH]2)cc1OC
InChIInChI=1S/C17H15N3O5/c1-24-12-7-6-9(8-13(12)25-2)15(21)20-17-18-11-5-3-4-10(16(22)23)14(11)19-17/h3-8H,1-2H3,(H,22,23)(H2,18,19,20,21)
InChIKeyCNXRMSKXXPFEKR-UHFFFAOYSA-N
XLogP2.53
TPSA113.54 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.32
LogP ≤ 52.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(4-fluorobenzoyl)amino]-1H-benzimidazole-4-carboxylic acid
CID 68968407
1-[(3,4-dimethoxybenzoyl)amino]-3-(4-methoxy-1H-benzimidazol-2-yl)thiourea
CID 170607439
2-[(6,7-dimethoxynaphthalene-2-carbonyl)amino]-N-(1H-imidazol-2-yl)-1H-benzimidazole-4-carboxamide
CID 58724408
4-(difluoromethoxy)-N-(1H-imidazo[4,5-b]pyridin-2-yl)-3-methoxybenzamide
CID 71847600
2-[2-(3,4-dimethoxyphenyl)ethenyl]-1H-benzimidazole-4-carboxylic acid;methanesulfonic acid
CID 173403529
2-[[5-[(1R)-1-phenylethoxy]pyridine-3-carbonyl]amino]-1H-benzimidazole-4-carboxylic acid
CID 68972483
2-[(5-cyclopentyloxypyridine-3-carbonyl)amino]-1H-benzimidazole-4-carboxylic acid
CID 68970748
(6,7-dimethoxyisoquinolin-3-yl) N-[4-(1H-imidazol-2-ylcarbamoyl)-1H-benzimidazol-2-yl]carbamate
CID 70942142
2-(2-methoxy-5-methylphenyl)-1H-benzimidazole-4-carboxylic acid
CID 63017459
2-[(6-phenoxypyridine-2-carbonyl)amino]-1H-benzimidazole-4-carboxylic acid
CID 68970786
2-[[6-[2-(3-methylphenyl)ethynyl]pyridine-2-carbonyl]amino]-1H-benzimidazole-4-carboxylic acid
CID 68972124
2-[(3-fluorobenzoyl)amino]-N-(1H-imidazol-2-yl)-1H-benzimidazole-4-carboxamide
CID 11858322

Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dimethoxybenzoyl)amino]-1H-benzimidazole-4-carboxylic acid?
The IUPAC name of 2-[(3,4-dimethoxybenzoyl)amino]-1H-benzimidazole-4-carboxylic acid (CID 68972066) is 2-[(3,4-dimethoxybenzoyl)amino]-1H-benzimidazole-4-carboxylic acid.
What is the SMILES notation for 2-[(3,4-dimethoxybenzoyl)amino]-1H-benzimidazole-4-carboxylic acid?
The canonical SMILES for 2-[(3,4-dimethoxybenzoyl)amino]-1H-benzimidazole-4-carboxylic acid is COc1ccc(C(=O)Nc2nc3c(C(=O)O)cccc3[nH]2)cc1OC.
What is the InChIKey of 2-[(3,4-dimethoxybenzoyl)amino]-1H-benzimidazole-4-carboxylic acid?
The InChIKey is CNXRMSKXXPFEKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O5/c1-24-12-7-6-9(8-13(12)25-2)15(21)20-17-18-11-5-3-4-10(16(22)23)14(11)19-17/h3-8H,1-2H3,(H,22,23)(H2,18,19,20,21).
What are the key properties of 2-[(3,4-dimethoxybenzoyl)amino]-1H-benzimidazole-4-carboxylic acid?
2-[(3,4-dimethoxybenzoyl)amino]-1H-benzimidazole-4-carboxylic acid has a molecular weight of 341.32 g/mol, XLogP of 2.53, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-dimethoxybenzoyl)amino]-1H-benzimidazole-4-carboxylic acid is sourced from PubChem (CID 68972066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).