1-[(3-hydroxycyclohexyl)methyl]-2-methylbenzimidazole-5-carboxylic acid

C16H20N2O3 — CID 106137169

IUPAC1-[(3-hydroxycyclohexyl)methyl]-2-methylbenzimidazole-5-carboxylic acid
SMILESCc1nc2cc(C(=O)O)ccc2n1CC1CCCC(O)C1
InChIInChI=1S/C16H20N2O3/c1-10-17-14-8-12(16(20)21)5-6-15(14)18(10)9-11-3-2-4-13(19)7-11/h5-6,8,11,13,19H,2-4,7,9H2,1H3,(H,20,21)
InChIKeyUENXCYVOWUOVPC-UHFFFAOYSA-N
MW288.35 g/mol
LogP2.59
Rot. Bonds3

About 1-[(3-hydroxycyclohexyl)methyl]-2-methylbenzimidazole-5-carboxylic acid

1-[(3-hydroxycyclohexyl)methyl]-2-methylbenzimidazole-5-carboxylic acid (PubChem CID 106137169) has the molecular formula C16H20N2O3 and a molecular weight of 288.35 g/mol. Its IUPAC name is 1-[(3-hydroxycyclohexyl)methyl]-2-methylbenzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name1-[(3-hydroxycyclohexyl)methyl]-2-methylbenzimidazole-5-carboxylic acid
PubChem CID106137169
Molecular FormulaC16H20N2O3
Molecular Weight288.35 g/mol
Exact Mass288.15
IUPAC Name1-[(3-hydroxycyclohexyl)methyl]-2-methylbenzimidazole-5-carboxylic acid
SMILESCc1nc2cc(C(=O)O)ccc2n1CC1CCCC(O)C1
InChIInChI=1S/C16H20N2O3/c1-10-17-14-8-12(16(20)21)5-6-15(14)18(10)9-11-3-2-4-13(19)7-11/h5-6,8,11,13,19H,2-4,7,9H2,1H3,(H,20,21)
InChIKeyUENXCYVOWUOVPC-UHFFFAOYSA-N
XLogP2.59
TPSA75.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(cyclopropylmethyl)-2-methylbenzimidazole-5-carboxylic acid
CID 43140453
1-(2-cyclohexylethyl)-2-methylbenzimidazole-5-carboxylic acid
CID 63548848
2-methyl-1-[(2,2,3,3-tetramethylcyclopropyl)methyl]benzimidazole-5-carboxylic acid
CID 79361798
2-methyl-1-[(1-methylcyclopentyl)methyl]benzimidazole-5-carboxylic acid
CID 63830134
2-methyl-1-(2,2,2-trifluoroethyl)benzimidazole-5-carboxylic acid
CID 43244294
2-methyl-1-prop-2-enylbenzimidazole-5-carboxylic acid
CID 83967706
3-[[5-amino-2-(hydroxymethyl)benzimidazol-1-yl]methyl]cyclohexan-1-ol
CID 106137534
3-(3-cyclopentylpropyl)-2-methylbenzimidazole-5-carboxylic acid
CID 106003502
3-[(5-amino-2-propylbenzimidazol-1-yl)methyl]cyclohexan-1-ol
CID 106137537
3-[[5-amino-2-(1-hydroxyethyl)benzimidazol-1-yl]methyl]cyclohexan-1-ol
CID 106137531
2-tert-butyl-1-(oxepan-4-ylmethyl)benzimidazole-5-carboxylic acid
CID 142972998
1-[2-(cyclopentylcarbamoylamino)ethyl]-2-methylbenzimidazole-5-carboxylic acid
CID 50742509

Frequently Asked Questions

What is the IUPAC name of 1-[(3-hydroxycyclohexyl)methyl]-2-methylbenzimidazole-5-carboxylic acid?
The IUPAC name of 1-[(3-hydroxycyclohexyl)methyl]-2-methylbenzimidazole-5-carboxylic acid (CID 106137169) is 1-[(3-hydroxycyclohexyl)methyl]-2-methylbenzimidazole-5-carboxylic acid.
What is the SMILES notation for 1-[(3-hydroxycyclohexyl)methyl]-2-methylbenzimidazole-5-carboxylic acid?
The canonical SMILES for 1-[(3-hydroxycyclohexyl)methyl]-2-methylbenzimidazole-5-carboxylic acid is Cc1nc2cc(C(=O)O)ccc2n1CC1CCCC(O)C1.
What is the InChIKey of 1-[(3-hydroxycyclohexyl)methyl]-2-methylbenzimidazole-5-carboxylic acid?
The InChIKey is UENXCYVOWUOVPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O3/c1-10-17-14-8-12(16(20)21)5-6-15(14)18(10)9-11-3-2-4-13(19)7-11/h5-6,8,11,13,19H,2-4,7,9H2,1H3,(H,20,21).
What are the key properties of 1-[(3-hydroxycyclohexyl)methyl]-2-methylbenzimidazole-5-carboxylic acid?
1-[(3-hydroxycyclohexyl)methyl]-2-methylbenzimidazole-5-carboxylic acid has a molecular weight of 288.35 g/mol, XLogP of 2.59, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-hydroxycyclohexyl)methyl]-2-methylbenzimidazole-5-carboxylic acid is sourced from PubChem (CID 106137169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).