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

C18H18N2O2 — CID 82144550

IUPAC3-[(2-propan-2-ylbenzimidazol-1-yl)methyl]benzoic acid
SMILESCC(C)c1nc2ccccc2n1Cc1cccc(C(=O)O)c1
InChIInChI=1S/C18H18N2O2/c1-12(2)17-19-15-8-3-4-9-16(15)20(17)11-13-6-5-7-14(10-13)18(21)22/h3-10,12H,11H2,1-2H3,(H,21,22)
InChIKeyHDPLWCGWXDIENC-UHFFFAOYSA-N
MW294.35 g/mol
LogP3.91
Rot. Bonds4

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

3-[(2-propan-2-ylbenzimidazol-1-yl)methyl]benzoic acid (PubChem CID 82144550) has the molecular formula C18H18N2O2 and a molecular weight of 294.35 g/mol. Its IUPAC name is 3-[(2-propan-2-ylbenzimidazol-1-yl)methyl]benzoic acid.

Molecular Properties

Compound Name3-[(2-propan-2-ylbenzimidazol-1-yl)methyl]benzoic acid
PubChem CID82144550
Molecular FormulaC18H18N2O2
Molecular Weight294.35 g/mol
Exact Mass294.14
IUPAC Name3-[(2-propan-2-ylbenzimidazol-1-yl)methyl]benzoic acid
SMILESCC(C)c1nc2ccccc2n1Cc1cccc(C(=O)O)c1
InChIInChI=1S/C18H18N2O2/c1-12(2)17-19-15-8-3-4-9-16(15)20(17)11-13-6-5-7-14(10-13)18(21)22/h3-10,12H,11H2,1-2H3,(H,21,22)
InChIKeyHDPLWCGWXDIENC-UHFFFAOYSA-N
XLogP3.91
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(2-aminobenzimidazol-1-yl)methyl]benzoic acid
CID 82358949
3-[[2-(methylamino)benzimidazol-1-yl]methyl]benzoic acid
CID 82359443
1-[(3-fluorophenyl)methyl]-2-propan-2-ylbenzimidazole-5-carboxylic acid
CID 139189657
3-[(2-cyclopropylbenzimidazol-1-yl)methyl]benzoic acid
CID 82144581
(1S)-1-(1-benzylbenzimidazol-2-yl)ethanol
CID 764782
1-benzyl-2-[1-(1-benzylbenzimidazol-2-yl)ethyl]benzimidazole
CID 141183373
4-[(2-pentan-3-ylbenzimidazol-1-yl)methyl]benzoic acid
CID 94723430
N-[1-[1-[(3-methylphenyl)methyl]benzimidazol-2-yl]ethyl]-2-phenylacetamide
CID 16972530
N-benzyl-2-(2-propan-2-ylbenzimidazol-1-yl)acetamide
CID 17028642
1-[1-[(3-fluorophenyl)methyl]benzimidazol-2-yl]ethanol
CID 42904099
N-benzyl-N-methyl-2-(2-propan-2-ylbenzimidazol-1-yl)acetamide
CID 16996582
1-(2-methylpropyl)-2-propan-2-ylbenzimidazole-5-carboxylic acid
CID 43322894

Frequently Asked Questions

What is the IUPAC name of 3-[(2-propan-2-ylbenzimidazol-1-yl)methyl]benzoic acid?
The IUPAC name of 3-[(2-propan-2-ylbenzimidazol-1-yl)methyl]benzoic acid (CID 82144550) is 3-[(2-propan-2-ylbenzimidazol-1-yl)methyl]benzoic acid.
What is the SMILES notation for 3-[(2-propan-2-ylbenzimidazol-1-yl)methyl]benzoic acid?
The canonical SMILES for 3-[(2-propan-2-ylbenzimidazol-1-yl)methyl]benzoic acid is CC(C)c1nc2ccccc2n1Cc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[(2-propan-2-ylbenzimidazol-1-yl)methyl]benzoic acid?
The InChIKey is HDPLWCGWXDIENC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O2/c1-12(2)17-19-15-8-3-4-9-16(15)20(17)11-13-6-5-7-14(10-13)18(21)22/h3-10,12H,11H2,1-2H3,(H,21,22).
What are the key properties of 3-[(2-propan-2-ylbenzimidazol-1-yl)methyl]benzoic acid?
3-[(2-propan-2-ylbenzimidazol-1-yl)methyl]benzoic acid has a molecular weight of 294.35 g/mol, XLogP of 3.91, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-propan-2-ylbenzimidazol-1-yl)methyl]benzoic acid is sourced from PubChem (CID 82144550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).