3-(2-ethylhexyl)benzimidazole-5-carboxylic acid

C16H22N2O2 — CID 107817484

IUPAC3-(2-ethylhexyl)benzimidazole-5-carboxylic acid
SMILESCCCCC(CC)Cn1cnc2ccc(C(=O)O)cc21
InChIInChI=1S/C16H22N2O2/c1-3-5-6-12(4-2)10-18-11-17-14-8-7-13(16(19)20)9-15(14)18/h7-9,11-12H,3-6,10H2,1-2H3,(H,19,20)
InChIKeyOWNRROKOZFCCOS-UHFFFAOYSA-N
MW274.36 g/mol
LogP3.95
Rot. Bonds7

About 3-(2-ethylhexyl)benzimidazole-5-carboxylic acid

3-(2-ethylhexyl)benzimidazole-5-carboxylic acid (PubChem CID 107817484) has the molecular formula C16H22N2O2 and a molecular weight of 274.36 g/mol. Its IUPAC name is 3-(2-ethylhexyl)benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name3-(2-ethylhexyl)benzimidazole-5-carboxylic acid
PubChem CID107817484
Molecular FormulaC16H22N2O2
Molecular Weight274.36 g/mol
Exact Mass274.17
IUPAC Name3-(2-ethylhexyl)benzimidazole-5-carboxylic acid
SMILESCCCCC(CC)Cn1cnc2ccc(C(=O)O)cc21
InChIInChI=1S/C16H22N2O2/c1-3-5-6-12(4-2)10-18-11-17-14-8-7-13(16(19)20)9-15(14)18/h7-9,11-12H,3-6,10H2,1-2H3,(H,19,20)
InChIKeyOWNRROKOZFCCOS-UHFFFAOYSA-N
XLogP3.95
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-(2-ethylhexyl)benzimidazole-5-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(3-methyl-2-propan-2-ylbutyl)benzimidazole-5-carboxylic acid
CID 102907252
3-(4-hydroxy-2-methylbutyl)benzimidazole-5-carboxylic acid
CID 82791170
3-(5-methylhexyl)benzimidazole-5-carboxylic acid
CID 82790413
3-(7-methyloctyl)benzimidazole-5-carboxylic acid
CID 107817480
3-(carboxymethyl)benzimidazole-5-carboxylic acid
CID 16763194
3-(3-methylsulfanylbutyl)benzimidazole-5-carboxylic acid
CID 113494199
[(5R)-5-[(6-cyanobenzimidazol-1-yl)methyl]heptyl]carbamic acid
CID 135266755
1-octan-4-ylbenzimidazole-5-carboxylic acid
CID 106020672
3-[2-[di(propan-2-yl)amino]ethyl]benzimidazole-5-carboxylic acid
CID 82770270
3-(2-methyl-2-methylsulfonylpropyl)benzimidazole-5-carboxylic acid
CID 82791415
3-(5,5,5-trifluoropentyl)benzimidazole-5-carboxylic acid
CID 82790494
3-(3-ethylpentan-2-yl)benzimidazole-5-carboxylic acid
CID 82791090

Frequently Asked Questions

What is the IUPAC name of 3-(2-ethylhexyl)benzimidazole-5-carboxylic acid?
The IUPAC name of 3-(2-ethylhexyl)benzimidazole-5-carboxylic acid (CID 107817484) is 3-(2-ethylhexyl)benzimidazole-5-carboxylic acid.
What is the SMILES notation for 3-(2-ethylhexyl)benzimidazole-5-carboxylic acid?
The canonical SMILES for 3-(2-ethylhexyl)benzimidazole-5-carboxylic acid is CCCCC(CC)Cn1cnc2ccc(C(=O)O)cc21.
What is the InChIKey of 3-(2-ethylhexyl)benzimidazole-5-carboxylic acid?
The InChIKey is OWNRROKOZFCCOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O2/c1-3-5-6-12(4-2)10-18-11-17-14-8-7-13(16(19)20)9-15(14)18/h7-9,11-12H,3-6,10H2,1-2H3,(H,19,20).
What are the key properties of 3-(2-ethylhexyl)benzimidazole-5-carboxylic acid?
3-(2-ethylhexyl)benzimidazole-5-carboxylic acid has a molecular weight of 274.36 g/mol, XLogP of 3.95, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethylhexyl)benzimidazole-5-carboxylic acid is sourced from PubChem (CID 107817484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).