3-(2,3-dimethylbutyl)-2-methylbenzimidazole-4-carboxylic acid

C15H20N2O2 — CID 112577342

IUPAC3-(2,3-dimethylbutyl)-2-methylbenzimidazole-4-carboxylic acid
SMILESCc1nc2cccc(C(=O)O)c2n1CC(C)C(C)C
InChIInChI=1S/C15H20N2O2/c1-9(2)10(3)8-17-11(4)16-13-7-5-6-12(14(13)17)15(18)19/h5-7,9-10H,8H2,1-4H3,(H,18,19)
InChIKeyGEGDGQHSYJLGBX-UHFFFAOYSA-N
MW260.34 g/mol
LogP3.34
Rot. Bonds4

About 3-(2,3-dimethylbutyl)-2-methylbenzimidazole-4-carboxylic acid

3-(2,3-dimethylbutyl)-2-methylbenzimidazole-4-carboxylic acid (PubChem CID 112577342) has the molecular formula C15H20N2O2 and a molecular weight of 260.34 g/mol. Its IUPAC name is 3-(2,3-dimethylbutyl)-2-methylbenzimidazole-4-carboxylic acid.

Molecular Properties

Compound Name3-(2,3-dimethylbutyl)-2-methylbenzimidazole-4-carboxylic acid
PubChem CID112577342
Molecular FormulaC15H20N2O2
Molecular Weight260.34 g/mol
Exact Mass260.15
IUPAC Name3-(2,3-dimethylbutyl)-2-methylbenzimidazole-4-carboxylic acid
SMILESCc1nc2cccc(C(=O)O)c2n1CC(C)C(C)C
InChIInChI=1S/C15H20N2O2/c1-9(2)10(3)8-17-11(4)16-13-7-5-6-12(14(13)17)15(18)19/h5-7,9-10H,8H2,1-4H3,(H,18,19)
InChIKeyGEGDGQHSYJLGBX-UHFFFAOYSA-N
XLogP3.34
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.34
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-methyl-3-(4-methylpentyl)benzimidazole-4-carboxylic acid
CID 112577289
2-methyl-3-[(6-methyl-2-pyridinyl)methyl]benzimidazole-4-carboxylic acid
CID 115933267
2-methyl-3-(2-methylsulfanylethyl)benzimidazole-4-carboxylic acid
CID 112577314
2-methyl-3-[2-(methylamino)-2-oxoethyl]benzimidazole-4-carboxylic acid
CID 112577140
2-methyl-3-(pyridazin-3-ylmethyl)benzimidazole-4-carboxylic acid
CID 106897309
3-(2-cyclopropylethyl)-2-methylbenzimidazole-4-carboxylic acid
CID 112577362
3-(furan-2-ylmethyl)-2-methylbenzimidazole-4-carboxylic acid
CID 112577090
2-methyl-3-(2-thiomorpholin-4-ylethyl)benzimidazole-4-carboxylic acid
CID 106326675
3-[2-[cyclopropyl(methyl)amino]ethyl]-2-methylbenzimidazole-4-carboxylic acid
CID 115933325
2-methyl-3-[2-(1-methylpyrazol-3-yl)ethyl]benzimidazole-4-carboxylic acid
CID 106106057
3-[2-(cyclopropylamino)-2-oxoethyl]-2-methylbenzimidazole-4-carboxylic acid
CID 115932955
2-methyl-3-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]benzimidazole-4-carboxylic acid
CID 115933343

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dimethylbutyl)-2-methylbenzimidazole-4-carboxylic acid?
The IUPAC name of 3-(2,3-dimethylbutyl)-2-methylbenzimidazole-4-carboxylic acid (CID 112577342) is 3-(2,3-dimethylbutyl)-2-methylbenzimidazole-4-carboxylic acid.
What is the SMILES notation for 3-(2,3-dimethylbutyl)-2-methylbenzimidazole-4-carboxylic acid?
The canonical SMILES for 3-(2,3-dimethylbutyl)-2-methylbenzimidazole-4-carboxylic acid is Cc1nc2cccc(C(=O)O)c2n1CC(C)C(C)C.
What is the InChIKey of 3-(2,3-dimethylbutyl)-2-methylbenzimidazole-4-carboxylic acid?
The InChIKey is GEGDGQHSYJLGBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O2/c1-9(2)10(3)8-17-11(4)16-13-7-5-6-12(14(13)17)15(18)19/h5-7,9-10H,8H2,1-4H3,(H,18,19).
What are the key properties of 3-(2,3-dimethylbutyl)-2-methylbenzimidazole-4-carboxylic acid?
3-(2,3-dimethylbutyl)-2-methylbenzimidazole-4-carboxylic acid has a molecular weight of 260.34 g/mol, XLogP of 3.34, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dimethylbutyl)-2-methylbenzimidazole-4-carboxylic acid is sourced from PubChem (CID 112577342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).