4-[(2-pentan-3-ylbenzimidazol-1-yl)methyl]benzoic acid

C20H22N2O2 — CID 94723430

IUPAC4-[(2-pentan-3-ylbenzimidazol-1-yl)methyl]benzoic acid
SMILESCCC(CC)c1nc2ccccc2n1Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C20H22N2O2/c1-3-15(4-2)19-21-17-7-5-6-8-18(17)22(19)13-14-9-11-16(12-10-14)20(23)24/h5-12,15H,3-4,13H2,1-2H3,(H,23,24)
InChIKeyFQGUKEZTKLITRS-UHFFFAOYSA-N
MW322.41 g/mol
LogP4.69
Rot. Bonds6

About 4-[(2-pentan-3-ylbenzimidazol-1-yl)methyl]benzoic acid

4-[(2-pentan-3-ylbenzimidazol-1-yl)methyl]benzoic acid (PubChem CID 94723430) has the molecular formula C20H22N2O2 and a molecular weight of 322.41 g/mol. Its IUPAC name is 4-[(2-pentan-3-ylbenzimidazol-1-yl)methyl]benzoic acid.

Molecular Properties

Compound Name4-[(2-pentan-3-ylbenzimidazol-1-yl)methyl]benzoic acid
PubChem CID94723430
Molecular FormulaC20H22N2O2
Molecular Weight322.41 g/mol
Exact Mass322.17
IUPAC Name4-[(2-pentan-3-ylbenzimidazol-1-yl)methyl]benzoic acid
SMILESCCC(CC)c1nc2ccccc2n1Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C20H22N2O2/c1-3-15(4-2)19-21-17-7-5-6-8-18(17)22(19)13-14-9-11-16(12-10-14)20(23)24/h5-12,15H,3-4,13H2,1-2H3,(H,23,24)
InChIKeyFQGUKEZTKLITRS-UHFFFAOYSA-N
XLogP4.69
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(2-methylbenzimidazol-1-yl)methyl]benzoic acid
CID 6498814
4-[(2-butylbenzimidazol-1-yl)methyl]benzoic acid
CID 14987298
5-(2-pentan-3-ylbenzimidazol-1-yl)pentanoic acid
CID 82150158
3-[(2-propan-2-ylbenzimidazol-1-yl)methyl]benzoic acid
CID 82144550
4-[(2-cyclobutylbenzimidazol-1-yl)methyl]benzoic acid
CID 22716378
2-[2-[(2-pentan-3-ylbenzimidazol-1-yl)methyl]-1,3-thiazol-4-yl]acetic acid
CID 39148080
2-butan-2-yl-1-[(4-phenylphenyl)methyl]benzimidazole
CID 70368929
(1S)-1-(1-benzylbenzimidazol-2-yl)ethanol
CID 764782
4-[(2-benzylbenzimidazol-1-yl)methyl]-N-[(2S)-butan-2-yl]benzamide
CID 94013681
1-benzyl-2-[1-(1-benzylbenzimidazol-2-yl)ethyl]benzimidazole
CID 141183373
N-[1-[1-[(4-propan-2-ylphenyl)methyl]benzimidazol-2-yl]ethyl]benzamide
CID 16967343
N-[(1S)-1-(1-benzylbenzimidazol-2-yl)ethyl]-4-chlorobenzamide
CID 7007721

Frequently Asked Questions

What is the IUPAC name of 4-[(2-pentan-3-ylbenzimidazol-1-yl)methyl]benzoic acid?
The IUPAC name of 4-[(2-pentan-3-ylbenzimidazol-1-yl)methyl]benzoic acid (CID 94723430) is 4-[(2-pentan-3-ylbenzimidazol-1-yl)methyl]benzoic acid.
What is the SMILES notation for 4-[(2-pentan-3-ylbenzimidazol-1-yl)methyl]benzoic acid?
The canonical SMILES for 4-[(2-pentan-3-ylbenzimidazol-1-yl)methyl]benzoic acid is CCC(CC)c1nc2ccccc2n1Cc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[(2-pentan-3-ylbenzimidazol-1-yl)methyl]benzoic acid?
The InChIKey is FQGUKEZTKLITRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O2/c1-3-15(4-2)19-21-17-7-5-6-8-18(17)22(19)13-14-9-11-16(12-10-14)20(23)24/h5-12,15H,3-4,13H2,1-2H3,(H,23,24).
What are the key properties of 4-[(2-pentan-3-ylbenzimidazol-1-yl)methyl]benzoic acid?
4-[(2-pentan-3-ylbenzimidazol-1-yl)methyl]benzoic acid has a molecular weight of 322.41 g/mol, XLogP of 4.69, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-pentan-3-ylbenzimidazol-1-yl)methyl]benzoic acid is sourced from PubChem (CID 94723430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).