1-octan-4-ylbenzimidazole-5-carboxylic acid

C16H22N2O2 — CID 106020672

IUPAC1-octan-4-ylbenzimidazole-5-carboxylic acid
SMILESCCCCC(CCC)n1cnc2cc(C(=O)O)ccc21
InChIInChI=1S/C16H22N2O2/c1-3-5-7-13(6-4-2)18-11-17-14-10-12(16(19)20)8-9-15(14)18/h8-11,13H,3-7H2,1-2H3,(H,19,20)
InChIKeyMIXYAWDTOREXHW-UHFFFAOYSA-N
MW274.36 g/mol
LogP4.27
Rot. Bonds7

About 1-octan-4-ylbenzimidazole-5-carboxylic acid

1-octan-4-ylbenzimidazole-5-carboxylic acid (PubChem CID 106020672) has the molecular formula C16H22N2O2 and a molecular weight of 274.36 g/mol. Its IUPAC name is 1-octan-4-ylbenzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name1-octan-4-ylbenzimidazole-5-carboxylic acid
PubChem CID106020672
Molecular FormulaC16H22N2O2
Molecular Weight274.36 g/mol
Exact Mass274.17
IUPAC Name1-octan-4-ylbenzimidazole-5-carboxylic acid
SMILESCCCCC(CCC)n1cnc2cc(C(=O)O)ccc21
InChIInChI=1S/C16H22N2O2/c1-3-5-7-13(6-4-2)18-11-17-14-10-12(16(19)20)8-9-15(14)18/h8-11,13H,3-7H2,1-2H3,(H,19,20)
InChIKeyMIXYAWDTOREXHW-UHFFFAOYSA-N
XLogP4.27
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 ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-octan-4-ylbenzimidazole-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

1-hexan-3-ylbenzimidazole-5-carboxylic acid
CID 62118038
1-butan-2-ylbenzimidazole-5-carboxylic acid
CID 43566656
1-(6-methylheptan-2-yl)benzimidazole-5-carboxylic acid
CID 61472679
3-octan-4-ylbenzimidazole-4-carboxylic acid
CID 106020665
2-ethyl-1-hexan-3-ylbenzimidazole-5-carboxylic acid
CID 62117854
3-(2-ethylhexyl)benzimidazole-5-carboxylic acid
CID 107817484
1-[1-oxo-1-(propan-2-ylamino)propan-2-yl]benzimidazole-5-carboxylic acid
CID 45282385
1-(1-thiophen-3-ylpropan-2-yl)benzimidazole-5-carboxylic acid
CID 61477345
1-(2,2-dimethylbutyl)benzimidazole-5-carboxylic acid
CID 103463486
4-oxo-4-(1-propan-2-ylbenzimidazol-5-yl)butanoic acid
CID 82500461
3-(3-ethylpentan-2-yl)benzimidazole-5-carboxylic acid
CID 82791090
2-(5,6-difluorobenzimidazol-1-yl)hexanoic acid
CID 113373538

Frequently Asked Questions

What is the IUPAC name of 1-octan-4-ylbenzimidazole-5-carboxylic acid?
The IUPAC name of 1-octan-4-ylbenzimidazole-5-carboxylic acid (CID 106020672) is 1-octan-4-ylbenzimidazole-5-carboxylic acid.
What is the SMILES notation for 1-octan-4-ylbenzimidazole-5-carboxylic acid?
The canonical SMILES for 1-octan-4-ylbenzimidazole-5-carboxylic acid is CCCCC(CCC)n1cnc2cc(C(=O)O)ccc21.
What is the InChIKey of 1-octan-4-ylbenzimidazole-5-carboxylic acid?
The InChIKey is MIXYAWDTOREXHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O2/c1-3-5-7-13(6-4-2)18-11-17-14-10-12(16(19)20)8-9-15(14)18/h8-11,13H,3-7H2,1-2H3,(H,19,20).
What are the key properties of 1-octan-4-ylbenzimidazole-5-carboxylic acid?
1-octan-4-ylbenzimidazole-5-carboxylic acid has a molecular weight of 274.36 g/mol, XLogP of 4.27, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-octan-4-ylbenzimidazole-5-carboxylic acid is sourced from PubChem (CID 106020672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).