2-tert-butyl-1-(cyclobutylmethyl)benzimidazole-4-carboxylic acid

C17H22N2O2 — CID 115543040

IUPAC2-tert-butyl-1-(cyclobutylmethyl)benzimidazole-4-carboxylic acid
SMILESCC(C)(C)c1nc2c(C(=O)O)cccc2n1CC1CCC1
InChIInChI=1S/C17H22N2O2/c1-17(2,3)16-18-14-12(15(20)21)8-5-9-13(14)19(16)10-11-6-4-7-11/h5,8-9,11H,4,6-7,10H2,1-3H3,(H,20,21)
InChIKeyGGHOZHIPOOSIGQ-UHFFFAOYSA-N
MW286.38 g/mol
LogP3.83
Rot. Bonds3

About 2-tert-butyl-1-(cyclobutylmethyl)benzimidazole-4-carboxylic acid

2-tert-butyl-1-(cyclobutylmethyl)benzimidazole-4-carboxylic acid (PubChem CID 115543040) has the molecular formula C17H22N2O2 and a molecular weight of 286.38 g/mol. Its IUPAC name is 2-tert-butyl-1-(cyclobutylmethyl)benzimidazole-4-carboxylic acid.

Molecular Properties

Compound Name2-tert-butyl-1-(cyclobutylmethyl)benzimidazole-4-carboxylic acid
PubChem CID115543040
Molecular FormulaC17H22N2O2
Molecular Weight286.38 g/mol
Exact Mass286.17
IUPAC Name2-tert-butyl-1-(cyclobutylmethyl)benzimidazole-4-carboxylic acid
SMILESCC(C)(C)c1nc2c(C(=O)O)cccc2n1CC1CCC1
InChIInChI=1S/C17H22N2O2/c1-17(2,3)16-18-14-12(15(20)21)8-5-9-13(14)19(16)10-11-6-4-7-11/h5,8-9,11H,4,6-7,10H2,1-3H3,(H,20,21)
InChIKeyGGHOZHIPOOSIGQ-UHFFFAOYSA-N
XLogP3.83
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.38
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-1-(cyclobutylmethyl)benzimidazole-4-carboxylic acid?
The IUPAC name of 2-tert-butyl-1-(cyclobutylmethyl)benzimidazole-4-carboxylic acid (CID 115543040) is 2-tert-butyl-1-(cyclobutylmethyl)benzimidazole-4-carboxylic acid.
What is the SMILES notation for 2-tert-butyl-1-(cyclobutylmethyl)benzimidazole-4-carboxylic acid?
The canonical SMILES for 2-tert-butyl-1-(cyclobutylmethyl)benzimidazole-4-carboxylic acid is CC(C)(C)c1nc2c(C(=O)O)cccc2n1CC1CCC1.
What is the InChIKey of 2-tert-butyl-1-(cyclobutylmethyl)benzimidazole-4-carboxylic acid?
The InChIKey is GGHOZHIPOOSIGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O2/c1-17(2,3)16-18-14-12(15(20)21)8-5-9-13(14)19(16)10-11-6-4-7-11/h5,8-9,11H,4,6-7,10H2,1-3H3,(H,20,21).
What are the key properties of 2-tert-butyl-1-(cyclobutylmethyl)benzimidazole-4-carboxylic acid?
2-tert-butyl-1-(cyclobutylmethyl)benzimidazole-4-carboxylic acid has a molecular weight of 286.38 g/mol, XLogP of 3.83, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-1-(cyclobutylmethyl)benzimidazole-4-carboxylic acid is sourced from PubChem (CID 115543040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).