2-ethyl-3-(2,3,3-trimethylbutyl)benzimidazole-5-carboxylic acid

C17H24N2O2 — CID 83142351

IUPAC2-ethyl-3-(2,3,3-trimethylbutyl)benzimidazole-5-carboxylic acid
SMILESCCc1nc2ccc(C(=O)O)cc2n1CC(C)C(C)(C)C
InChIInChI=1S/C17H24N2O2/c1-6-15-18-13-8-7-12(16(20)21)9-14(13)19(15)10-11(2)17(3,4)5/h7-9,11H,6,10H2,1-5H3,(H,20,21)
InChIKeyGQONTCUJLILNPV-UHFFFAOYSA-N
MW288.39 g/mol
LogP3.98
Rot. Bonds4

About 2-ethyl-3-(2,3,3-trimethylbutyl)benzimidazole-5-carboxylic acid

2-ethyl-3-(2,3,3-trimethylbutyl)benzimidazole-5-carboxylic acid (PubChem CID 83142351) has the molecular formula C17H24N2O2 and a molecular weight of 288.39 g/mol. Its IUPAC name is 2-ethyl-3-(2,3,3-trimethylbutyl)benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-ethyl-3-(2,3,3-trimethylbutyl)benzimidazole-5-carboxylic acid
PubChem CID83142351
Molecular FormulaC17H24N2O2
Molecular Weight288.39 g/mol
Exact Mass288.18
IUPAC Name2-ethyl-3-(2,3,3-trimethylbutyl)benzimidazole-5-carboxylic acid
SMILESCCc1nc2ccc(C(=O)O)cc2n1CC(C)C(C)(C)C
InChIInChI=1S/C17H24N2O2/c1-6-15-18-13-8-7-12(16(20)21)9-14(13)19(15)10-11(2)17(3,4)5/h7-9,11H,6,10H2,1-5H3,(H,20,21)
InChIKeyGQONTCUJLILNPV-UHFFFAOYSA-N
XLogP3.98
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(3-amino-2,2-dimethyl-3-oxopropyl)-2-ethylbenzimidazole-5-carboxylic acid
CID 106279134
2-ethyl-3-methylbenzimidazole-5-carboxylic acid
CID 53409133
2-ethyl-3-[2-(ethylamino)-2-oxoethyl]benzimidazole-5-carboxylic acid
CID 82790766
2-ethyl-3-(2-pyrrolidin-1-ylethyl)benzimidazole-5-carboxylic acid
CID 82773344
2-ethyl-3-(1-methoxy-3-methylbutan-2-yl)benzimidazole-5-carboxylic acid
CID 82773871
2-ethyl-3-[2-(2-hydroxyethoxy)ethyl]benzimidazole-5-carboxylic acid
CID 82791085
2-ethyl-3-(3-methoxy-3-oxopropyl)benzimidazole-5-carboxylic acid
CID 82790769
2-amino-3-(2-methylpropyl)benzimidazole-5-carboxylic acid
CID 84796053
2-tert-butyl-3-(3-methylbutyl)benzimidazole-5-carboxylic acid
CID 82768908
3-(cyclohexylmethyl)-2-ethylbenzimidazole-5-carboxylic acid
CID 82770294
2-ethyl-1-(4-hydroxy-2-methylbutyl)benzimidazole-5-carboxylic acid
CID 66107371
2-ethyl-3-[(1-methylcyclopentyl)methyl]benzimidazole-5-carboxylic acid
CID 82774230

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-3-(2,3,3-trimethylbutyl)benzimidazole-5-carboxylic acid?
The IUPAC name of 2-ethyl-3-(2,3,3-trimethylbutyl)benzimidazole-5-carboxylic acid (CID 83142351) is 2-ethyl-3-(2,3,3-trimethylbutyl)benzimidazole-5-carboxylic acid.
What is the SMILES notation for 2-ethyl-3-(2,3,3-trimethylbutyl)benzimidazole-5-carboxylic acid?
The canonical SMILES for 2-ethyl-3-(2,3,3-trimethylbutyl)benzimidazole-5-carboxylic acid is CCc1nc2ccc(C(=O)O)cc2n1CC(C)C(C)(C)C.
What is the InChIKey of 2-ethyl-3-(2,3,3-trimethylbutyl)benzimidazole-5-carboxylic acid?
The InChIKey is GQONTCUJLILNPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O2/c1-6-15-18-13-8-7-12(16(20)21)9-14(13)19(15)10-11(2)17(3,4)5/h7-9,11H,6,10H2,1-5H3,(H,20,21).
What are the key properties of 2-ethyl-3-(2,3,3-trimethylbutyl)benzimidazole-5-carboxylic acid?
2-ethyl-3-(2,3,3-trimethylbutyl)benzimidazole-5-carboxylic acid has a molecular weight of 288.39 g/mol, XLogP of 3.98, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-3-(2,3,3-trimethylbutyl)benzimidazole-5-carboxylic acid is sourced from PubChem (CID 83142351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).