3-(1-cyclopropylbutan-2-yl)-2-ethylbenzimidazole-5-carboxylic acid

C17H22N2O2 — CID 82773276

IUPAC3-(1-cyclopropylbutan-2-yl)-2-ethylbenzimidazole-5-carboxylic acid
SMILESCCc1nc2ccc(C(=O)O)cc2n1C(CC)CC1CC1
InChIInChI=1S/C17H22N2O2/c1-3-13(9-11-5-6-11)19-15-10-12(17(20)21)7-8-14(15)18-16(19)4-2/h7-8,10-11,13H,3-6,9H2,1-2H3,(H,20,21)
InChIKeyALCTYEQDZMLHFS-UHFFFAOYSA-N
MW286.38 g/mol
LogP4.05
Rot. Bonds6

About 3-(1-cyclopropylbutan-2-yl)-2-ethylbenzimidazole-5-carboxylic acid

3-(1-cyclopropylbutan-2-yl)-2-ethylbenzimidazole-5-carboxylic acid (PubChem CID 82773276) has the molecular formula C17H22N2O2 and a molecular weight of 286.38 g/mol. Its IUPAC name is 3-(1-cyclopropylbutan-2-yl)-2-ethylbenzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name3-(1-cyclopropylbutan-2-yl)-2-ethylbenzimidazole-5-carboxylic acid
PubChem CID82773276
Molecular FormulaC17H22N2O2
Molecular Weight286.38 g/mol
Exact Mass286.17
IUPAC Name3-(1-cyclopropylbutan-2-yl)-2-ethylbenzimidazole-5-carboxylic acid
SMILESCCc1nc2ccc(C(=O)O)cc2n1C(CC)CC1CC1
InChIInChI=1S/C17H22N2O2/c1-3-13(9-11-5-6-11)19-15-10-12(17(20)21)7-8-14(15)18-16(19)4-2/h7-8,10-11,13H,3-6,9H2,1-2H3,(H,20,21)
InChIKeyALCTYEQDZMLHFS-UHFFFAOYSA-N
XLogP4.05
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
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-1-hexan-3-ylbenzimidazole-5-carboxylic acid
CID 62117854
3-(cyclohexylmethyl)-2-ethylbenzimidazole-5-carboxylic acid
CID 82770294
2-ethyl-3-methylbenzimidazole-5-carboxylic acid
CID 53409133
3-benzhydryl-2-ethylbenzimidazole-5-carboxylic acid
CID 57260132
2-ethyl-3-(4-methylcyclohexyl)benzimidazole-5-carboxylic acid
CID 82769955
3-pentan-3-yl-2-propan-2-ylbenzimidazole-5-carboxylic acid
CID 82790987
2-ethyl-3-(2,3,3-trimethylbutyl)benzimidazole-5-carboxylic acid
CID 83142351
2-ethyl-3-(1-methoxy-3-methylbutan-2-yl)benzimidazole-5-carboxylic acid
CID 82773871
2-ethyl-3-(thiolan-3-yl)benzimidazole-5-carboxylic acid
CID 103064218
3-[2-(cyclopropylamino)-2-oxoethyl]-2-ethylbenzimidazole-5-carboxylic acid
CID 82770860
2-ethyl-3-phenylbenzimidazole-5-carboxylic acid
CID 80502841
2-ethyl-3-[(1-methylcyclopentyl)methyl]benzimidazole-5-carboxylic acid
CID 82774230

Frequently Asked Questions

What is the IUPAC name of 3-(1-cyclopropylbutan-2-yl)-2-ethylbenzimidazole-5-carboxylic acid?
The IUPAC name of 3-(1-cyclopropylbutan-2-yl)-2-ethylbenzimidazole-5-carboxylic acid (CID 82773276) is 3-(1-cyclopropylbutan-2-yl)-2-ethylbenzimidazole-5-carboxylic acid.
What is the SMILES notation for 3-(1-cyclopropylbutan-2-yl)-2-ethylbenzimidazole-5-carboxylic acid?
The canonical SMILES for 3-(1-cyclopropylbutan-2-yl)-2-ethylbenzimidazole-5-carboxylic acid is CCc1nc2ccc(C(=O)O)cc2n1C(CC)CC1CC1.
What is the InChIKey of 3-(1-cyclopropylbutan-2-yl)-2-ethylbenzimidazole-5-carboxylic acid?
The InChIKey is ALCTYEQDZMLHFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O2/c1-3-13(9-11-5-6-11)19-15-10-12(17(20)21)7-8-14(15)18-16(19)4-2/h7-8,10-11,13H,3-6,9H2,1-2H3,(H,20,21).
What are the key properties of 3-(1-cyclopropylbutan-2-yl)-2-ethylbenzimidazole-5-carboxylic acid?
3-(1-cyclopropylbutan-2-yl)-2-ethylbenzimidazole-5-carboxylic acid has a molecular weight of 286.38 g/mol, XLogP of 4.05, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-cyclopropylbutan-2-yl)-2-ethylbenzimidazole-5-carboxylic acid is sourced from PubChem (CID 82773276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).