1-hexan-3-ylbenzimidazole-5-carboxylic acid

C14H18N2O2 — CID 62118038

IUPAC1-hexan-3-ylbenzimidazole-5-carboxylic acid
SMILESCCCC(CC)n1cnc2cc(C(=O)O)ccc21
InChIInChI=1S/C14H18N2O2/c1-3-5-11(4-2)16-9-15-12-8-10(14(17)18)6-7-13(12)16/h6-9,11H,3-5H2,1-2H3,(H,17,18)
InChIKeyFICMALFLRKCOSC-UHFFFAOYSA-N
MW246.31 g/mol
LogP3.49
Rot. Bonds5

About 1-hexan-3-ylbenzimidazole-5-carboxylic acid

1-hexan-3-ylbenzimidazole-5-carboxylic acid (PubChem CID 62118038) has the molecular formula C14H18N2O2 and a molecular weight of 246.31 g/mol. Its IUPAC name is 1-hexan-3-ylbenzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name1-hexan-3-ylbenzimidazole-5-carboxylic acid
PubChem CID62118038
Molecular FormulaC14H18N2O2
Molecular Weight246.31 g/mol
Exact Mass246.14
IUPAC Name1-hexan-3-ylbenzimidazole-5-carboxylic acid
SMILESCCCC(CC)n1cnc2cc(C(=O)O)ccc21
InChIInChI=1S/C14H18N2O2/c1-3-5-11(4-2)16-9-15-12-8-10(14(17)18)6-7-13(12)16/h6-9,11H,3-5H2,1-2H3,(H,17,18)
InChIKeyFICMALFLRKCOSC-UHFFFAOYSA-N
XLogP3.49
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-octan-4-ylbenzimidazole-5-carboxylic acid
CID 106020672
1-butan-2-ylbenzimidazole-5-carboxylic acid
CID 43566656
2-ethyl-1-hexan-3-ylbenzimidazole-5-carboxylic acid
CID 62117854
1-(6-methylheptan-2-yl)benzimidazole-5-carboxylic acid
CID 61472679
3-(3-ethylpentan-2-yl)benzimidazole-5-carboxylic acid
CID 82791090
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
2-methyl-1-pentan-3-ylbenzimidazole-5-carboxylic acid
CID 43322906
1-pentan-3-ylbenzimidazole-5-carbaldehyde
CID 176677705
4-oxo-4-(1-propan-2-ylbenzimidazol-5-yl)butanoic acid
CID 82500461
1-(2,2-dimethylbutyl)benzimidazole-5-carboxylic acid
CID 103463486
3-(1-thiophen-2-ylpropyl)benzimidazole-5-carboxylic acid
CID 82791387

Frequently Asked Questions

What is the IUPAC name of 1-hexan-3-ylbenzimidazole-5-carboxylic acid?
The IUPAC name of 1-hexan-3-ylbenzimidazole-5-carboxylic acid (CID 62118038) is 1-hexan-3-ylbenzimidazole-5-carboxylic acid.
What is the SMILES notation for 1-hexan-3-ylbenzimidazole-5-carboxylic acid?
The canonical SMILES for 1-hexan-3-ylbenzimidazole-5-carboxylic acid is CCCC(CC)n1cnc2cc(C(=O)O)ccc21.
What is the InChIKey of 1-hexan-3-ylbenzimidazole-5-carboxylic acid?
The InChIKey is FICMALFLRKCOSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O2/c1-3-5-11(4-2)16-9-15-12-8-10(14(17)18)6-7-13(12)16/h6-9,11H,3-5H2,1-2H3,(H,17,18).
What are the key properties of 1-hexan-3-ylbenzimidazole-5-carboxylic acid?
1-hexan-3-ylbenzimidazole-5-carboxylic acid has a molecular weight of 246.31 g/mol, XLogP of 3.49, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexan-3-ylbenzimidazole-5-carboxylic acid is sourced from PubChem (CID 62118038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).