3-(6-hydroxyhexyl)benzimidazole-4-carboxylic acid

C14H18N2O3 — CID 114008925

IUPAC3-(6-hydroxyhexyl)benzimidazole-4-carboxylic acid
SMILESO=C(O)c1cccc2ncn(CCCCCCO)c12
InChIInChI=1S/C14H18N2O3/c17-9-4-2-1-3-8-16-10-15-12-7-5-6-11(13(12)16)14(18)19/h5-7,10,17H,1-4,8-9H2,(H,18,19)
InChIKeyXOLLREULTUUHCP-UHFFFAOYSA-N
MW262.31 g/mol
LogP2.29
Rot. Bonds7

About 3-(6-hydroxyhexyl)benzimidazole-4-carboxylic acid

3-(6-hydroxyhexyl)benzimidazole-4-carboxylic acid (PubChem CID 114008925) has the molecular formula C14H18N2O3 and a molecular weight of 262.31 g/mol. Its IUPAC name is 3-(6-hydroxyhexyl)benzimidazole-4-carboxylic acid.

Molecular Properties

Compound Name3-(6-hydroxyhexyl)benzimidazole-4-carboxylic acid
PubChem CID114008925
Molecular FormulaC14H18N2O3
Molecular Weight262.31 g/mol
Exact Mass262.13
IUPAC Name3-(6-hydroxyhexyl)benzimidazole-4-carboxylic acid
SMILESO=C(O)c1cccc2ncn(CCCCCCO)c12
InChIInChI=1S/C14H18N2O3/c17-9-4-2-1-3-8-16-10-15-12-7-5-6-11(13(12)16)14(18)19/h5-7,10,17H,1-4,8-9H2,(H,18,19)
InChIKeyXOLLREULTUUHCP-UHFFFAOYSA-N
XLogP2.29
TPSA75.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-propylbenzimidazole-4-carboxylic acid
CID 82647147
3-(4-imidazol-1-ylbutyl)benzimidazole-4-carboxylic acid
CID 115933215
3-(3-amino-3-oxopropyl)benzimidazole-4-carboxylic acid
CID 112577165
3-(3-methylbutyl)benzimidazole-4-carboxylic acid
CID 112577077
3-[3-(methylamino)-3-oxopropyl]benzimidazole-4-carboxylic acid
CID 112577230
3-benzylbenzimidazole-4-carboxylic acid
CID 83413316
3-(2,2-difluoro-3-hydroxypropyl)benzimidazole-4-carboxylic acid
CID 106176228
3-(2-pyridin-3-ylethyl)benzimidazole-4-carboxylic acid
CID 115932984
3-[2-(methylsulfamoyl)ethyl]benzimidazole-4-carboxylic acid
CID 106339628
3-[(1,3,5-trimethylpyrazol-4-yl)methyl]benzimidazole-4-carboxylic acid
CID 115933573
3-[(4-chlorophenyl)methyl]benzimidazole-4-carboxylic acid
CID 115932612
3-[(1-methylpyrazol-3-yl)methyl]benzimidazole-4-carboxylic acid
CID 112577417

Frequently Asked Questions

What is the IUPAC name of 3-(6-hydroxyhexyl)benzimidazole-4-carboxylic acid?
The IUPAC name of 3-(6-hydroxyhexyl)benzimidazole-4-carboxylic acid (CID 114008925) is 3-(6-hydroxyhexyl)benzimidazole-4-carboxylic acid.
What is the SMILES notation for 3-(6-hydroxyhexyl)benzimidazole-4-carboxylic acid?
The canonical SMILES for 3-(6-hydroxyhexyl)benzimidazole-4-carboxylic acid is O=C(O)c1cccc2ncn(CCCCCCO)c12.
What is the InChIKey of 3-(6-hydroxyhexyl)benzimidazole-4-carboxylic acid?
The InChIKey is XOLLREULTUUHCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O3/c17-9-4-2-1-3-8-16-10-15-12-7-5-6-11(13(12)16)14(18)19/h5-7,10,17H,1-4,8-9H2,(H,18,19).
What are the key properties of 3-(6-hydroxyhexyl)benzimidazole-4-carboxylic acid?
3-(6-hydroxyhexyl)benzimidazole-4-carboxylic acid has a molecular weight of 262.31 g/mol, XLogP of 2.29, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-hydroxyhexyl)benzimidazole-4-carboxylic acid is sourced from PubChem (CID 114008925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).