2-methyl-1-(5-methylhexyl)benzimidazole-4-carboxylic acid

C16H22N2O2 — CID 115543972

IUPAC2-methyl-1-(5-methylhexyl)benzimidazole-4-carboxylic acid
SMILESCc1nc2c(C(=O)O)cccc2n1CCCCC(C)C
InChIInChI=1S/C16H22N2O2/c1-11(2)7-4-5-10-18-12(3)17-15-13(16(19)20)8-6-9-14(15)18/h6,8-9,11H,4-5,7,10H2,1-3H3,(H,19,20)
InChIKeyOWIOSFCSUCBMBA-UHFFFAOYSA-N
MW274.36 g/mol
LogP3.87
Rot. Bonds6

About 2-methyl-1-(5-methylhexyl)benzimidazole-4-carboxylic acid

2-methyl-1-(5-methylhexyl)benzimidazole-4-carboxylic acid (PubChem CID 115543972) has the molecular formula C16H22N2O2 and a molecular weight of 274.36 g/mol. Its IUPAC name is 2-methyl-1-(5-methylhexyl)benzimidazole-4-carboxylic acid.

Molecular Properties

Compound Name2-methyl-1-(5-methylhexyl)benzimidazole-4-carboxylic acid
PubChem CID115543972
Molecular FormulaC16H22N2O2
Molecular Weight274.36 g/mol
Exact Mass274.17
IUPAC Name2-methyl-1-(5-methylhexyl)benzimidazole-4-carboxylic acid
SMILESCc1nc2c(C(=O)O)cccc2n1CCCCC(C)C
InChIInChI=1S/C16H22N2O2/c1-11(2)7-4-5-10-18-12(3)17-15-13(16(19)20)8-6-9-14(15)18/h6,8-9,11H,4-5,7,10H2,1-3H3,(H,19,20)
InChIKeyOWIOSFCSUCBMBA-UHFFFAOYSA-N
XLogP3.87
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(4-methoxybutyl)-2-methylbenzimidazole-4-carboxylic acid
CID 115543377
1-(4-methylpentyl)-2-propylbenzimidazole-4-carboxylic acid
CID 115543581
1-(3-ethoxypropyl)-2-methylbenzimidazole-4-carboxylic acid
CID 113332181
1-(2-methoxyethyl)-2-methylbenzimidazole-4-carboxylic acid
CID 115543015
1-[2-(dimethylamino)ethyl]-2-methylbenzimidazole-4-carboxylic acid
CID 115542757
1-(3-hydroxy-4-methoxybutyl)-2-methylbenzimidazole-4-carboxylic acid
CID 106248054
2-methyl-3-(4-methylpentyl)benzimidazole-4-carboxylic acid
CID 112577289
1-(2-cyclopropylethyl)-2-methylbenzimidazole-4-carboxylic acid
CID 113332313
2-methyl-1-(2-morpholin-4-ylethyl)benzimidazole-4-carboxylic acid
CID 115542771
1-[2-(2-amino-2-oxoethoxy)ethyl]-2-methylbenzimidazole-4-carboxylic acid
CID 106240755
2-methyl-1-[(1-methylpyrrolidin-3-yl)methyl]benzimidazole-4-carboxylic acid
CID 115543164
2-methyl-1-[(1-methylcyclopropyl)methyl]benzimidazole-4-carboxylic acid
CID 114101514

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(5-methylhexyl)benzimidazole-4-carboxylic acid?
The IUPAC name of 2-methyl-1-(5-methylhexyl)benzimidazole-4-carboxylic acid (CID 115543972) is 2-methyl-1-(5-methylhexyl)benzimidazole-4-carboxylic acid.
What is the SMILES notation for 2-methyl-1-(5-methylhexyl)benzimidazole-4-carboxylic acid?
The canonical SMILES for 2-methyl-1-(5-methylhexyl)benzimidazole-4-carboxylic acid is Cc1nc2c(C(=O)O)cccc2n1CCCCC(C)C.
What is the InChIKey of 2-methyl-1-(5-methylhexyl)benzimidazole-4-carboxylic acid?
The InChIKey is OWIOSFCSUCBMBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O2/c1-11(2)7-4-5-10-18-12(3)17-15-13(16(19)20)8-6-9-14(15)18/h6,8-9,11H,4-5,7,10H2,1-3H3,(H,19,20).
What are the key properties of 2-methyl-1-(5-methylhexyl)benzimidazole-4-carboxylic acid?
2-methyl-1-(5-methylhexyl)benzimidazole-4-carboxylic acid has a molecular weight of 274.36 g/mol, XLogP of 3.87, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(5-methylhexyl)benzimidazole-4-carboxylic acid is sourced from PubChem (CID 115543972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).