2-tert-butyl-3-(3-hydroxy-2-methylpropyl)benzimidazole-4-carboxylic acid

C16H22N2O3 — CID 115933504

IUPAC2-tert-butyl-3-(3-hydroxy-2-methylpropyl)benzimidazole-4-carboxylic acid
SMILESCC(CO)Cn1c(C(C)(C)C)nc2cccc(C(=O)O)c21
InChIInChI=1S/C16H22N2O3/c1-10(9-19)8-18-13-11(14(20)21)6-5-7-12(13)17-15(18)16(2,3)4/h5-7,10,19H,8-9H2,1-4H3,(H,20,21)
InChIKeyPSYHTWRBVLZGHR-UHFFFAOYSA-N
MW290.36 g/mol
LogP2.66
Rot. Bonds4

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

2-tert-butyl-3-(3-hydroxy-2-methylpropyl)benzimidazole-4-carboxylic acid (PubChem CID 115933504) has the molecular formula C16H22N2O3 and a molecular weight of 290.36 g/mol. Its IUPAC name is 2-tert-butyl-3-(3-hydroxy-2-methylpropyl)benzimidazole-4-carboxylic acid.

Molecular Properties

Compound Name2-tert-butyl-3-(3-hydroxy-2-methylpropyl)benzimidazole-4-carboxylic acid
PubChem CID115933504
Molecular FormulaC16H22N2O3
Molecular Weight290.36 g/mol
Exact Mass290.16
IUPAC Name2-tert-butyl-3-(3-hydroxy-2-methylpropyl)benzimidazole-4-carboxylic acid
SMILESCC(CO)Cn1c(C(C)(C)C)nc2cccc(C(=O)O)c21
InChIInChI=1S/C16H22N2O3/c1-10(9-19)8-18-13-11(14(20)21)6-5-7-12(13)17-15(18)16(2,3)4/h5-7,10,19H,8-9H2,1-4H3,(H,20,21)
InChIKeyPSYHTWRBVLZGHR-UHFFFAOYSA-N
XLogP2.66
TPSA75.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-tert-butyl-3-(3-hydroxy-2-methylpropyl)benzimidazole-4-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-tert-butyl-3-(3-methylbutyl)benzimidazole-4-carboxylic acid
CID 115932790
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-5-carboxylic acid
CID 82773471
2-ethyl-3-(5-hydroxy-4-methylpentyl)benzimidazole-4-carboxylic acid
CID 106162414
3-(2,3-dimethylbutyl)-2-methylbenzimidazole-4-carboxylic acid
CID 112577342
3-(4-hydroxybutyl)-2-propan-2-ylbenzimidazole-4-carboxylic acid
CID 106842848
3-(2-methylbutan-2-yl)-2-propan-2-ylbenzimidazole-4-carboxylic acid
CID 115932624
3-(3,3-dimethylbutan-2-yl)-2-propan-2-ylbenzimidazole-4-carboxylic acid
CID 104829416
2-ethyl-1-(3-hydroxy-2-methylpropyl)benzimidazole-4-carboxylic acid
CID 115543775
3-(3-hydroxybutyl)-2-propan-2-ylbenzimidazole-4-carboxylic acid
CID 115933491
2-methyl-3-(4-methylpentyl)benzimidazole-4-carboxylic acid
CID 112577289

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-3-(3-hydroxy-2-methylpropyl)benzimidazole-4-carboxylic acid?
The IUPAC name of 2-tert-butyl-3-(3-hydroxy-2-methylpropyl)benzimidazole-4-carboxylic acid (CID 115933504) is 2-tert-butyl-3-(3-hydroxy-2-methylpropyl)benzimidazole-4-carboxylic acid.
What is the SMILES notation for 2-tert-butyl-3-(3-hydroxy-2-methylpropyl)benzimidazole-4-carboxylic acid?
The canonical SMILES for 2-tert-butyl-3-(3-hydroxy-2-methylpropyl)benzimidazole-4-carboxylic acid is CC(CO)Cn1c(C(C)(C)C)nc2cccc(C(=O)O)c21.
What is the InChIKey of 2-tert-butyl-3-(3-hydroxy-2-methylpropyl)benzimidazole-4-carboxylic acid?
The InChIKey is PSYHTWRBVLZGHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O3/c1-10(9-19)8-18-13-11(14(20)21)6-5-7-12(13)17-15(18)16(2,3)4/h5-7,10,19H,8-9H2,1-4H3,(H,20,21).
What are the key properties of 2-tert-butyl-3-(3-hydroxy-2-methylpropyl)benzimidazole-4-carboxylic acid?
2-tert-butyl-3-(3-hydroxy-2-methylpropyl)benzimidazole-4-carboxylic acid has a molecular weight of 290.36 g/mol, XLogP of 2.66, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-3-(3-hydroxy-2-methylpropyl)benzimidazole-4-carboxylic acid is sourced from PubChem (CID 115933504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).