2-cyclopropyl-1-(2,2-dimethylbutyl)benzimidazole-5-carboxylic acid

C17H22N2O2 — CID 103463466

IUPAC2-cyclopropyl-1-(2,2-dimethylbutyl)benzimidazole-5-carboxylic acid
SMILESCCC(C)(C)Cn1c(C2CC2)nc2cc(C(=O)O)ccc21
InChIInChI=1S/C17H22N2O2/c1-4-17(2,3)10-19-14-8-7-12(16(20)21)9-13(14)18-15(19)11-5-6-11/h7-9,11H,4-6,10H2,1-3H3,(H,20,21)
InChIKeyVSAQJELYLMQJAV-UHFFFAOYSA-N
MW286.38 g/mol
LogP4.05
Rot. Bonds5

About 2-cyclopropyl-1-(2,2-dimethylbutyl)benzimidazole-5-carboxylic acid

2-cyclopropyl-1-(2,2-dimethylbutyl)benzimidazole-5-carboxylic acid (PubChem CID 103463466) has the molecular formula C17H22N2O2 and a molecular weight of 286.38 g/mol. Its IUPAC name is 2-cyclopropyl-1-(2,2-dimethylbutyl)benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-cyclopropyl-1-(2,2-dimethylbutyl)benzimidazole-5-carboxylic acid
PubChem CID103463466
Molecular FormulaC17H22N2O2
Molecular Weight286.38 g/mol
Exact Mass286.17
IUPAC Name2-cyclopropyl-1-(2,2-dimethylbutyl)benzimidazole-5-carboxylic acid
SMILESCCC(C)(C)Cn1c(C2CC2)nc2cc(C(=O)O)ccc21
InChIInChI=1S/C17H22N2O2/c1-4-17(2,3)10-19-14-8-7-12(16(20)21)9-13(14)18-15(19)11-5-6-11/h7-9,11H,4-6,10H2,1-3H3,(H,20,21)
InChIKeyVSAQJELYLMQJAV-UHFFFAOYSA-N
XLogP4.05
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.38
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-1-(2,2-dimethylbutyl)benzimidazole-5-carboxylic acid?
The IUPAC name of 2-cyclopropyl-1-(2,2-dimethylbutyl)benzimidazole-5-carboxylic acid (CID 103463466) is 2-cyclopropyl-1-(2,2-dimethylbutyl)benzimidazole-5-carboxylic acid.
What is the SMILES notation for 2-cyclopropyl-1-(2,2-dimethylbutyl)benzimidazole-5-carboxylic acid?
The canonical SMILES for 2-cyclopropyl-1-(2,2-dimethylbutyl)benzimidazole-5-carboxylic acid is CCC(C)(C)Cn1c(C2CC2)nc2cc(C(=O)O)ccc21.
What is the InChIKey of 2-cyclopropyl-1-(2,2-dimethylbutyl)benzimidazole-5-carboxylic acid?
The InChIKey is VSAQJELYLMQJAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O2/c1-4-17(2,3)10-19-14-8-7-12(16(20)21)9-13(14)18-15(19)11-5-6-11/h7-9,11H,4-6,10H2,1-3H3,(H,20,21).
What are the key properties of 2-cyclopropyl-1-(2,2-dimethylbutyl)benzimidazole-5-carboxylic acid?
2-cyclopropyl-1-(2,2-dimethylbutyl)benzimidazole-5-carboxylic acid has a molecular weight of 286.38 g/mol, XLogP of 4.05, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-1-(2,2-dimethylbutyl)benzimidazole-5-carboxylic acid is sourced from PubChem (CID 103463466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).