4-(1-benzylbenzimidazol-2-yl)-3,3-dimethylbutanoic acid

C20H22N2O2 — CID 14953100

IUPAC4-(1-benzylbenzimidazol-2-yl)-3,3-dimethylbutanoic acid
SMILESCC(C)(CC(=O)O)Cc1nc2ccccc2n1Cc1ccccc1
InChIInChI=1S/C20H22N2O2/c1-20(2,13-19(23)24)12-18-21-16-10-6-7-11-17(16)22(18)14-15-8-4-3-5-9-15/h3-11H,12-14H2,1-2H3,(H,23,24)
InChIKeyQEQDOACNQUQVIH-UHFFFAOYSA-N
MW322.41 g/mol
LogP4.13
Rot. Bonds6

About 4-(1-benzylbenzimidazol-2-yl)-3,3-dimethylbutanoic acid

4-(1-benzylbenzimidazol-2-yl)-3,3-dimethylbutanoic acid (PubChem CID 14953100) has the molecular formula C20H22N2O2 and a molecular weight of 322.41 g/mol. Its IUPAC name is 4-(1-benzylbenzimidazol-2-yl)-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name4-(1-benzylbenzimidazol-2-yl)-3,3-dimethylbutanoic acid
PubChem CID14953100
Molecular FormulaC20H22N2O2
Molecular Weight322.41 g/mol
Exact Mass322.17
IUPAC Name4-(1-benzylbenzimidazol-2-yl)-3,3-dimethylbutanoic acid
SMILESCC(C)(CC(=O)O)Cc1nc2ccccc2n1Cc1ccccc1
InChIInChI=1S/C20H22N2O2/c1-20(2,13-19(23)24)12-18-21-16-10-6-7-11-17(16)22(18)14-15-8-4-3-5-9-15/h3-11H,12-14H2,1-2H3,(H,23,24)
InChIKeyQEQDOACNQUQVIH-UHFFFAOYSA-N
XLogP4.13
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 ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 65628
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2-(2-phenyl-1H-1,3-benzodiazol-1-yl)acetic acid
CID 619876
2-Amino-5,6-dimethyl-benzimidazole-1-pentanoic acid
CID 657047
1-Benzyl-2-phenylbenzimidazole
CID 1221687
(2-Benzyl-1H-benzimidazol-1-yl)acetic acid
CID 622352
1-Benzyl-2-methylbenzimidazole
CID 759305
3-[(1-Benzyl-1H-benzimidazol-2-yl)thio]-propanoic acid
CID 776881
3-(1-benzyl-1H-benzimidazol-2-yl)propan-1-ol
CID 2872475
1-methyl-2-(2-phenylvinyl)-1H-benzimidazole
CID 5708370

Frequently Asked Questions

What is the IUPAC name of 4-(1-benzylbenzimidazol-2-yl)-3,3-dimethylbutanoic acid?
The IUPAC name of 4-(1-benzylbenzimidazol-2-yl)-3,3-dimethylbutanoic acid (CID 14953100) is 4-(1-benzylbenzimidazol-2-yl)-3,3-dimethylbutanoic acid.
What is the SMILES notation for 4-(1-benzylbenzimidazol-2-yl)-3,3-dimethylbutanoic acid?
The canonical SMILES for 4-(1-benzylbenzimidazol-2-yl)-3,3-dimethylbutanoic acid is CC(C)(CC(=O)O)Cc1nc2ccccc2n1Cc1ccccc1.
What is the InChIKey of 4-(1-benzylbenzimidazol-2-yl)-3,3-dimethylbutanoic acid?
The InChIKey is QEQDOACNQUQVIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O2/c1-20(2,13-19(23)24)12-18-21-16-10-6-7-11-17(16)22(18)14-15-8-4-3-5-9-15/h3-11H,12-14H2,1-2H3,(H,23,24).
What are the key properties of 4-(1-benzylbenzimidazol-2-yl)-3,3-dimethylbutanoic acid?
4-(1-benzylbenzimidazol-2-yl)-3,3-dimethylbutanoic acid has a molecular weight of 322.41 g/mol, XLogP of 4.13, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-benzylbenzimidazol-2-yl)-3,3-dimethylbutanoic acid is sourced from PubChem (CID 14953100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).