1-(2-cyclohexylethyl)-2-methylbenzimidazole-5-carboxylic acid

C17H22N2O2 — CID 63548848

IUPAC1-(2-cyclohexylethyl)-2-methylbenzimidazole-5-carboxylic acid
SMILESCc1nc2cc(C(=O)O)ccc2n1CCC1CCCCC1
InChIInChI=1S/C17H22N2O2/c1-12-18-15-11-14(17(20)21)7-8-16(15)19(12)10-9-13-5-3-2-4-6-13/h7-8,11,13H,2-6,9-10H2,1H3,(H,20,21)
InChIKeyNBMYAPPDTVQQNO-UHFFFAOYSA-N
MW286.38 g/mol
LogP4.01
Rot. Bonds4

About 1-(2-cyclohexylethyl)-2-methylbenzimidazole-5-carboxylic acid

1-(2-cyclohexylethyl)-2-methylbenzimidazole-5-carboxylic acid (PubChem CID 63548848) has the molecular formula C17H22N2O2 and a molecular weight of 286.38 g/mol. Its IUPAC name is 1-(2-cyclohexylethyl)-2-methylbenzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name1-(2-cyclohexylethyl)-2-methylbenzimidazole-5-carboxylic acid
PubChem CID63548848
Molecular FormulaC17H22N2O2
Molecular Weight286.38 g/mol
Exact Mass286.17
IUPAC Name1-(2-cyclohexylethyl)-2-methylbenzimidazole-5-carboxylic acid
SMILESCc1nc2cc(C(=O)O)ccc2n1CCC1CCCCC1
InChIInChI=1S/C17H22N2O2/c1-12-18-15-11-14(17(20)21)7-8-16(15)19(12)10-9-13-5-3-2-4-6-13/h7-8,11,13H,2-6,9-10H2,1H3,(H,20,21)
InChIKeyNBMYAPPDTVQQNO-UHFFFAOYSA-N
XLogP4.01
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.38
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(2-cyclohexylethyl)-2-methylbenzimidazole-5-carboxylic acid?
The IUPAC name of 1-(2-cyclohexylethyl)-2-methylbenzimidazole-5-carboxylic acid (CID 63548848) is 1-(2-cyclohexylethyl)-2-methylbenzimidazole-5-carboxylic acid.
What is the SMILES notation for 1-(2-cyclohexylethyl)-2-methylbenzimidazole-5-carboxylic acid?
The canonical SMILES for 1-(2-cyclohexylethyl)-2-methylbenzimidazole-5-carboxylic acid is Cc1nc2cc(C(=O)O)ccc2n1CCC1CCCCC1.
What is the InChIKey of 1-(2-cyclohexylethyl)-2-methylbenzimidazole-5-carboxylic acid?
The InChIKey is NBMYAPPDTVQQNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O2/c1-12-18-15-11-14(17(20)21)7-8-16(15)19(12)10-9-13-5-3-2-4-6-13/h7-8,11,13H,2-6,9-10H2,1H3,(H,20,21).
What are the key properties of 1-(2-cyclohexylethyl)-2-methylbenzimidazole-5-carboxylic acid?
1-(2-cyclohexylethyl)-2-methylbenzimidazole-5-carboxylic acid has a molecular weight of 286.38 g/mol, XLogP of 4.01, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-cyclohexylethyl)-2-methylbenzimidazole-5-carboxylic acid is sourced from PubChem (CID 63548848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).