2-tert-butyl-3-(3-methylbutyl)benzimidazole-4-carboxylic acid

C17H24N2O2 — CID 115932790

IUPAC2-tert-butyl-3-(3-methylbutyl)benzimidazole-4-carboxylic acid
SMILESCC(C)CCn1c(C(C)(C)C)nc2cccc(C(=O)O)c21
InChIInChI=1S/C17H24N2O2/c1-11(2)9-10-19-14-12(15(20)21)7-6-8-13(14)18-16(19)17(3,4)5/h6-8,11H,9-10H2,1-5H3,(H,20,21)
InChIKeyCBOOOSXCVPOUEL-UHFFFAOYSA-N
MW288.39 g/mol
LogP4.08
Rot. Bonds4

About 2-tert-butyl-3-(3-methylbutyl)benzimidazole-4-carboxylic acid

2-tert-butyl-3-(3-methylbutyl)benzimidazole-4-carboxylic acid (PubChem CID 115932790) has the molecular formula C17H24N2O2 and a molecular weight of 288.39 g/mol. Its IUPAC name is 2-tert-butyl-3-(3-methylbutyl)benzimidazole-4-carboxylic acid.

Molecular Properties

Compound Name2-tert-butyl-3-(3-methylbutyl)benzimidazole-4-carboxylic acid
PubChem CID115932790
Molecular FormulaC17H24N2O2
Molecular Weight288.39 g/mol
Exact Mass288.18
IUPAC Name2-tert-butyl-3-(3-methylbutyl)benzimidazole-4-carboxylic acid
SMILESCC(C)CCn1c(C(C)(C)C)nc2cccc(C(=O)O)c21
InChIInChI=1S/C17H24N2O2/c1-11(2)9-10-19-14-12(15(20)21)7-6-8-13(14)18-16(19)17(3,4)5/h6-8,11H,9-10H2,1-5H3,(H,20,21)
InChIKeyCBOOOSXCVPOUEL-UHFFFAOYSA-N
XLogP4.08
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-tert-butyl-3-pentylbenzimidazole-4-carboxylic acid
CID 115932801
3-(3-amino-3-oxopropyl)-2-tert-butylbenzimidazole-4-carboxylic acid
CID 115932942
2-tert-butyl-3-(3-hydroxy-2-methylpropyl)benzimidazole-4-carboxylic acid
CID 115933504
2-methyl-3-(4-methylpentyl)benzimidazole-4-carboxylic acid
CID 112577289
3-(3-hydroxybutyl)-2-propan-2-ylbenzimidazole-4-carboxylic acid
CID 115933491
2-tert-butyl-3-(3-methylbutyl)benzimidazole-5-carboxylic acid
CID 82768908
3-(3-methylbutyl)benzimidazole-4-carboxylic acid
CID 112577077
3-(4-hydroxybutyl)-2-propan-2-ylbenzimidazole-4-carboxylic acid
CID 106842848
3-(3-amino-3-oxopropyl)-2-(trifluoromethyl)benzimidazole-4-carboxylic acid
CID 115932940
2-ethyl-3-(5-hydroxy-4-methylpentyl)benzimidazole-4-carboxylic acid
CID 106162414
3-methyl-2-(1,1,2,2,2-pentafluoroethyl)benzimidazole-4-carboxylic acid
CID 87382828
3-(2,3-dimethylbutyl)-2-methylbenzimidazole-4-carboxylic acid
CID 112577342

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-3-(3-methylbutyl)benzimidazole-4-carboxylic acid?
The IUPAC name of 2-tert-butyl-3-(3-methylbutyl)benzimidazole-4-carboxylic acid (CID 115932790) is 2-tert-butyl-3-(3-methylbutyl)benzimidazole-4-carboxylic acid.
What is the SMILES notation for 2-tert-butyl-3-(3-methylbutyl)benzimidazole-4-carboxylic acid?
The canonical SMILES for 2-tert-butyl-3-(3-methylbutyl)benzimidazole-4-carboxylic acid is CC(C)CCn1c(C(C)(C)C)nc2cccc(C(=O)O)c21.
What is the InChIKey of 2-tert-butyl-3-(3-methylbutyl)benzimidazole-4-carboxylic acid?
The InChIKey is CBOOOSXCVPOUEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O2/c1-11(2)9-10-19-14-12(15(20)21)7-6-8-13(14)18-16(19)17(3,4)5/h6-8,11H,9-10H2,1-5H3,(H,20,21).
What are the key properties of 2-tert-butyl-3-(3-methylbutyl)benzimidazole-4-carboxylic acid?
2-tert-butyl-3-(3-methylbutyl)benzimidazole-4-carboxylic acid has a molecular weight of 288.39 g/mol, XLogP of 4.08, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-3-(3-methylbutyl)benzimidazole-4-carboxylic acid is sourced from PubChem (CID 115932790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).