3-(3,3-dimethylcyclopentyl)-2-ethylbenzimidazole-5-carboxylic acid

C17H22N2O2 — CID 114549190

IUPAC3-(3,3-dimethylcyclopentyl)-2-ethylbenzimidazole-5-carboxylic acid
SMILESCCc1nc2ccc(C(=O)O)cc2n1C1CCC(C)(C)C1
InChIInChI=1S/C17H22N2O2/c1-4-15-18-13-6-5-11(16(20)21)9-14(13)19(15)12-7-8-17(2,3)10-12/h5-6,9,12H,4,7-8,10H2,1-3H3,(H,20,21)
InChIKeyHTQTYDVPMCAUKT-UHFFFAOYSA-N
MW286.38 g/mol
LogP4.05
Rot. Bonds3

About 3-(3,3-dimethylcyclopentyl)-2-ethylbenzimidazole-5-carboxylic acid

3-(3,3-dimethylcyclopentyl)-2-ethylbenzimidazole-5-carboxylic acid (PubChem CID 114549190) has the molecular formula C17H22N2O2 and a molecular weight of 286.38 g/mol. Its IUPAC name is 3-(3,3-dimethylcyclopentyl)-2-ethylbenzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name3-(3,3-dimethylcyclopentyl)-2-ethylbenzimidazole-5-carboxylic acid
PubChem CID114549190
Molecular FormulaC17H22N2O2
Molecular Weight286.38 g/mol
Exact Mass286.17
IUPAC Name3-(3,3-dimethylcyclopentyl)-2-ethylbenzimidazole-5-carboxylic acid
SMILESCCc1nc2ccc(C(=O)O)cc2n1C1CCC(C)(C)C1
InChIInChI=1S/C17H22N2O2/c1-4-15-18-13-6-5-11(16(20)21)9-14(13)19(15)12-7-8-17(2,3)10-12/h5-6,9,12H,4,7-8,10H2,1-3H3,(H,20,21)
InChIKeyHTQTYDVPMCAUKT-UHFFFAOYSA-N
XLogP4.05
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.38
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-ethyl-3-(4-methylcyclohexyl)benzimidazole-5-carboxylic acid
CID 82769955
2-ethyl-3-(thiolan-3-yl)benzimidazole-5-carboxylic acid
CID 103064218
2-ethyl-3-(3-methylcyclohexyl)benzimidazole-5-carboxylic acid
CID 82770160
2-ethyl-3-[(1-methylcyclopentyl)methyl]benzimidazole-5-carboxylic acid
CID 82774230
2-ethyl-3-methylbenzimidazole-5-carboxylic acid
CID 53409133
2-ethyl-1-(1-methylpyrrolidin-3-yl)benzimidazole-5-carboxylic acid
CID 61465273
3-(1-cyclopropylbutan-2-yl)-2-ethylbenzimidazole-5-carboxylic acid
CID 82773276
3-(cyclohexylmethyl)-2-ethylbenzimidazole-5-carboxylic acid
CID 82770294
2-ethyl-3-(2-pyrrolidin-1-ylethyl)benzimidazole-5-carboxylic acid
CID 82773344
3-(3,3-dimethylcyclohexyl)benzimidazole-5-carboxylic acid
CID 82791330
2-ethyl-3-(2,3,3-trimethylbutyl)benzimidazole-5-carboxylic acid
CID 83142351
3-[2-(cyclopropylamino)-2-oxoethyl]-2-ethylbenzimidazole-5-carboxylic acid
CID 82770860

Frequently Asked Questions

What is the IUPAC name of 3-(3,3-dimethylcyclopentyl)-2-ethylbenzimidazole-5-carboxylic acid?
The IUPAC name of 3-(3,3-dimethylcyclopentyl)-2-ethylbenzimidazole-5-carboxylic acid (CID 114549190) is 3-(3,3-dimethylcyclopentyl)-2-ethylbenzimidazole-5-carboxylic acid.
What is the SMILES notation for 3-(3,3-dimethylcyclopentyl)-2-ethylbenzimidazole-5-carboxylic acid?
The canonical SMILES for 3-(3,3-dimethylcyclopentyl)-2-ethylbenzimidazole-5-carboxylic acid is CCc1nc2ccc(C(=O)O)cc2n1C1CCC(C)(C)C1.
What is the InChIKey of 3-(3,3-dimethylcyclopentyl)-2-ethylbenzimidazole-5-carboxylic acid?
The InChIKey is HTQTYDVPMCAUKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O2/c1-4-15-18-13-6-5-11(16(20)21)9-14(13)19(15)12-7-8-17(2,3)10-12/h5-6,9,12H,4,7-8,10H2,1-3H3,(H,20,21).
What are the key properties of 3-(3,3-dimethylcyclopentyl)-2-ethylbenzimidazole-5-carboxylic acid?
3-(3,3-dimethylcyclopentyl)-2-ethylbenzimidazole-5-carboxylic acid has a molecular weight of 286.38 g/mol, XLogP of 4.05, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,3-dimethylcyclopentyl)-2-ethylbenzimidazole-5-carboxylic acid is sourced from PubChem (CID 114549190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).