1-[[2-(hydroxymethyl)cyclohexyl]methyl]benzimidazole-4-carboxylic acid

C16H20N2O3 — CID 115543824

IUPAC1-[[2-(hydroxymethyl)cyclohexyl]methyl]benzimidazole-4-carboxylic acid
SMILESO=C(O)c1cccc2c1ncn2CC1CCCCC1CO
InChIInChI=1S/C16H20N2O3/c19-9-12-5-2-1-4-11(12)8-18-10-17-15-13(16(20)21)6-3-7-14(15)18/h3,6-7,10-12,19H,1-2,4-5,8-9H2,(H,20,21)
InChIKeyQSPSNQDSIDTJII-UHFFFAOYSA-N
MW288.35 g/mol
LogP2.53
Rot. Bonds4

About 1-[[2-(hydroxymethyl)cyclohexyl]methyl]benzimidazole-4-carboxylic acid

1-[[2-(hydroxymethyl)cyclohexyl]methyl]benzimidazole-4-carboxylic acid (PubChem CID 115543824) has the molecular formula C16H20N2O3 and a molecular weight of 288.35 g/mol. Its IUPAC name is 1-[[2-(hydroxymethyl)cyclohexyl]methyl]benzimidazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[[2-(hydroxymethyl)cyclohexyl]methyl]benzimidazole-4-carboxylic acid
PubChem CID115543824
Molecular FormulaC16H20N2O3
Molecular Weight288.35 g/mol
Exact Mass288.15
IUPAC Name1-[[2-(hydroxymethyl)cyclohexyl]methyl]benzimidazole-4-carboxylic acid
SMILESO=C(O)c1cccc2c1ncn2CC1CCCCC1CO
InChIInChI=1S/C16H20N2O3/c19-9-12-5-2-1-4-11(12)8-18-10-17-15-13(16(20)21)6-3-7-14(15)18/h3,6-7,10-12,19H,1-2,4-5,8-9H2,(H,20,21)
InChIKeyQSPSNQDSIDTJII-UHFFFAOYSA-N
XLogP2.53
TPSA75.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[[2-(hydroxymethyl)cyclohexyl]methyl]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

1-[(2-hydroxycyclopentyl)methyl]benzimidazole-4-carboxylic acid
CID 115543820
1-[(1-methylpyrrolidin-2-yl)methyl]benzimidazole-4-carboxylic acid
CID 114137775
1-[(1-methylcyclobutyl)methyl]benzimidazole-4-carboxylic acid
CID 114109191
1-(2,2-difluoroethyl)benzimidazole-4-carboxylic acid
CID 115543983
1-(5-amino-5-oxopentyl)benzimidazole-4-carboxylic acid
CID 114162760
1-(2-methyl-3-pyrrolidin-1-ylpropyl)benzimidazole-4-carboxylic acid
CID 115543574
1-(5-hydroxy-2,2-dimethylpentyl)benzimidazole-4-carboxylic acid
CID 106149250
1-(2,2-dimethylcyclohexyl)benzimidazole-4-carboxylic acid
CID 115543899
2-methyl-1-[(2-methylcyclopentyl)methyl]benzimidazole-4-carboxylic acid
CID 107420058
1-[2-(2-hydroxyethyl)pentyl]benzimidazole-4-carboxylic acid
CID 106116847
1-[(3-methylphenyl)methyl]benzimidazole-4-carboxylic acid
CID 115543177
[(1S,2R)-2-[(6-chloropurin-9-yl)methyl]cyclopentyl]methanol
CID 15450648

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(hydroxymethyl)cyclohexyl]methyl]benzimidazole-4-carboxylic acid?
The IUPAC name of 1-[[2-(hydroxymethyl)cyclohexyl]methyl]benzimidazole-4-carboxylic acid (CID 115543824) is 1-[[2-(hydroxymethyl)cyclohexyl]methyl]benzimidazole-4-carboxylic acid.
What is the SMILES notation for 1-[[2-(hydroxymethyl)cyclohexyl]methyl]benzimidazole-4-carboxylic acid?
The canonical SMILES for 1-[[2-(hydroxymethyl)cyclohexyl]methyl]benzimidazole-4-carboxylic acid is O=C(O)c1cccc2c1ncn2CC1CCCCC1CO.
What is the InChIKey of 1-[[2-(hydroxymethyl)cyclohexyl]methyl]benzimidazole-4-carboxylic acid?
The InChIKey is QSPSNQDSIDTJII-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O3/c19-9-12-5-2-1-4-11(12)8-18-10-17-15-13(16(20)21)6-3-7-14(15)18/h3,6-7,10-12,19H,1-2,4-5,8-9H2,(H,20,21).
What are the key properties of 1-[[2-(hydroxymethyl)cyclohexyl]methyl]benzimidazole-4-carboxylic acid?
1-[[2-(hydroxymethyl)cyclohexyl]methyl]benzimidazole-4-carboxylic acid has a molecular weight of 288.35 g/mol, XLogP of 2.53, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(hydroxymethyl)cyclohexyl]methyl]benzimidazole-4-carboxylic acid is sourced from PubChem (CID 115543824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).