3-[(1-methylbenzimidazol-2-yl)methylcarbamoyl]benzoic acid

C17H15N3O3 — CID 75514350

IUPAC3-[(1-methylbenzimidazol-2-yl)methylcarbamoyl]benzoic acid
SMILESCn1c(CNC(=O)c2cccc(C(=O)O)c2)nc2ccccc21
InChIInChI=1S/C17H15N3O3/c1-20-14-8-3-2-7-13(14)19-15(20)10-18-16(21)11-5-4-6-12(9-11)17(22)23/h2-9H,10H2,1H3,(H,18,21)(H,22,23)
InChIKeyVQNMCAFEJGMURE-UHFFFAOYSA-N
MW309.33 g/mol
LogP2.20
Rot. Bonds4

About 3-[(1-methylbenzimidazol-2-yl)methylcarbamoyl]benzoic acid

3-[(1-methylbenzimidazol-2-yl)methylcarbamoyl]benzoic acid (PubChem CID 75514350) has the molecular formula C17H15N3O3 and a molecular weight of 309.33 g/mol. Its IUPAC name is 3-[(1-methylbenzimidazol-2-yl)methylcarbamoyl]benzoic acid.

Molecular Properties

Compound Name3-[(1-methylbenzimidazol-2-yl)methylcarbamoyl]benzoic acid
PubChem CID75514350
Molecular FormulaC17H15N3O3
Molecular Weight309.33 g/mol
Exact Mass309.11
IUPAC Name3-[(1-methylbenzimidazol-2-yl)methylcarbamoyl]benzoic acid
SMILESCn1c(CNC(=O)c2cccc(C(=O)O)c2)nc2ccccc21
InChIInChI=1S/C17H15N3O3/c1-20-14-8-3-2-7-13(14)19-15(20)10-18-16(21)11-5-4-6-12(9-11)17(22)23/h2-9H,10H2,1H3,(H,18,21)(H,22,23)
InChIKeyVQNMCAFEJGMURE-UHFFFAOYSA-N
XLogP2.20
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.33
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(1-methylbenzimidazol-2-yl)methyl]-3-[(2-oxopyrrolidin-1-yl)methyl]benzamide
CID 17476675
2-methyl-N-[(1-methylbenzimidazol-2-yl)methyl]-1,3-dioxoisoindole-5-carboxamide
CID 134012176
5-bromo-N-[(1-methylbenzimidazol-2-yl)methyl]thiophene-3-carboxamide
CID 47161314
2-chloro-N-[(1-methylbenzimidazol-2-yl)methyl]benzamide
CID 17007407
2-fluoro-N-[(1-methylbenzimidazol-2-yl)methyl]benzamide
CID 17007726
4-(3,5-dimethylpyrazol-1-yl)-N-[(1-methylbenzimidazol-2-yl)methyl]benzamide
CID 27677632
3-(benzylsulfamoyl)-4-chloro-N-[(1-methylbenzimidazol-2-yl)methyl]benzamide
CID 17480323
N-[(1-methylbenzimidazol-2-yl)methyl]-1-benzofuran-2-carboxamide
CID 126797185
3-bromo-N-[3-(1-methylbenzimidazol-2-yl)propyl]benzamide
CID 16983297
2-hydroxy-N-[(1-methylbenzimidazol-2-yl)methyl]-2-phenylacetamide
CID 47012390
1-(2,2-dimethylpropyl)-3-[(1-methylbenzimidazol-2-yl)methyl]urea
CID 110747240
N-[(1-methylbenzimidazol-2-yl)methyl]-2-[(3R)-3-phenylpiperazin-1-yl]pyridine-4-carboxamide
CID 95105039

Frequently Asked Questions

What is the IUPAC name of 3-[(1-methylbenzimidazol-2-yl)methylcarbamoyl]benzoic acid?
The IUPAC name of 3-[(1-methylbenzimidazol-2-yl)methylcarbamoyl]benzoic acid (CID 75514350) is 3-[(1-methylbenzimidazol-2-yl)methylcarbamoyl]benzoic acid.
What is the SMILES notation for 3-[(1-methylbenzimidazol-2-yl)methylcarbamoyl]benzoic acid?
The canonical SMILES for 3-[(1-methylbenzimidazol-2-yl)methylcarbamoyl]benzoic acid is Cn1c(CNC(=O)c2cccc(C(=O)O)c2)nc2ccccc21.
What is the InChIKey of 3-[(1-methylbenzimidazol-2-yl)methylcarbamoyl]benzoic acid?
The InChIKey is VQNMCAFEJGMURE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O3/c1-20-14-8-3-2-7-13(14)19-15(20)10-18-16(21)11-5-4-6-12(9-11)17(22)23/h2-9H,10H2,1H3,(H,18,21)(H,22,23).
What are the key properties of 3-[(1-methylbenzimidazol-2-yl)methylcarbamoyl]benzoic acid?
3-[(1-methylbenzimidazol-2-yl)methylcarbamoyl]benzoic acid has a molecular weight of 309.33 g/mol, XLogP of 2.20, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-methylbenzimidazol-2-yl)methylcarbamoyl]benzoic acid is sourced from PubChem (CID 75514350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).