3-octan-4-ylbenzimidazole-4-carboxylic acid

C16H22N2O2 — CID 106020665

IUPAC3-octan-4-ylbenzimidazole-4-carboxylic acid
SMILESCCCCC(CCC)n1cnc2cccc(C(=O)O)c21
InChIInChI=1S/C16H22N2O2/c1-3-5-8-12(7-4-2)18-11-17-14-10-6-9-13(15(14)18)16(19)20/h6,9-12H,3-5,7-8H2,1-2H3,(H,19,20)
InChIKeyLMEVMEDBNPQHLB-UHFFFAOYSA-N
MW274.36 g/mol
LogP4.27
Rot. Bonds7

About 3-octan-4-ylbenzimidazole-4-carboxylic acid

3-octan-4-ylbenzimidazole-4-carboxylic acid (PubChem CID 106020665) has the molecular formula C16H22N2O2 and a molecular weight of 274.36 g/mol. Its IUPAC name is 3-octan-4-ylbenzimidazole-4-carboxylic acid.

Molecular Properties

Compound Name3-octan-4-ylbenzimidazole-4-carboxylic acid
PubChem CID106020665
Molecular FormulaC16H22N2O2
Molecular Weight274.36 g/mol
Exact Mass274.17
IUPAC Name3-octan-4-ylbenzimidazole-4-carboxylic acid
SMILESCCCCC(CCC)n1cnc2cccc(C(=O)O)c21
InChIInChI=1S/C16H22N2O2/c1-3-5-8-12(7-4-2)18-11-17-14-10-6-9-13(15(14)18)16(19)20/h6,9-12H,3-5,7-8H2,1-2H3,(H,19,20)
InChIKeyLMEVMEDBNPQHLB-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

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Related Compounds

3-(1-thiophen-2-ylpropyl)benzimidazole-4-carboxylic acid
CID 115933112
1-octan-4-ylbenzimidazole-5-carboxylic acid
CID 106020672
3-[1-(dimethylamino)-4-methylpentan-2-yl]benzimidazole-4-carboxylic acid
CID 115933127
3-(1-phenylpropan-2-yl)benzimidazole-4-carboxylic acid
CID 115933338
3-propylbenzimidazole-4-carboxylic acid
CID 82647147
3-(1-cyclopropylethyl)benzimidazole-4-carboxylic acid
CID 112577152
3-hexan-3-ylbenzotriazole-4-carboxylic acid
CID 112576695
3-(3-methylbutyl)benzimidazole-4-carboxylic acid
CID 112577077
3-(2-ethylhexyl)benzotriazole-4-carboxylic acid
CID 107815510
3-[1-(3-chlorophenyl)ethyl]benzimidazole-4-carboxylic acid
CID 115933104
3-undecan-4-ylimidazo[4,5-b]pyridine
CID 138744361
3-(6-hydroxyhexyl)benzimidazole-4-carboxylic acid
CID 114008925

Frequently Asked Questions

What is the IUPAC name of 3-octan-4-ylbenzimidazole-4-carboxylic acid?
The IUPAC name of 3-octan-4-ylbenzimidazole-4-carboxylic acid (CID 106020665) is 3-octan-4-ylbenzimidazole-4-carboxylic acid.
What is the SMILES notation for 3-octan-4-ylbenzimidazole-4-carboxylic acid?
The canonical SMILES for 3-octan-4-ylbenzimidazole-4-carboxylic acid is CCCCC(CCC)n1cnc2cccc(C(=O)O)c21.
What is the InChIKey of 3-octan-4-ylbenzimidazole-4-carboxylic acid?
The InChIKey is LMEVMEDBNPQHLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O2/c1-3-5-8-12(7-4-2)18-11-17-14-10-6-9-13(15(14)18)16(19)20/h6,9-12H,3-5,7-8H2,1-2H3,(H,19,20).
What are the key properties of 3-octan-4-ylbenzimidazole-4-carboxylic acid?
3-octan-4-ylbenzimidazole-4-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 3-octan-4-ylbenzimidazole-4-carboxylic acid is sourced from PubChem (CID 106020665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).