3-(4-hydroxybutyl)-2-propylbenzimidazole-4-carboxylic acid

C15H20N2O3 — CID 106842855

IUPAC3-(4-hydroxybutyl)-2-propylbenzimidazole-4-carboxylic acid
SMILESCCCc1nc2cccc(C(=O)O)c2n1CCCCO
InChIInChI=1S/C15H20N2O3/c1-2-6-13-16-12-8-5-7-11(15(19)20)14(12)17(13)9-3-4-10-18/h5,7-8,18H,2-4,6,9-10H2,1H3,(H,19,20)
InChIKeyLOYXEWMTMMDOAR-UHFFFAOYSA-N
MW276.34 g/mol
LogP2.46
Rot. Bonds7

About 3-(4-hydroxybutyl)-2-propylbenzimidazole-4-carboxylic acid

3-(4-hydroxybutyl)-2-propylbenzimidazole-4-carboxylic acid (PubChem CID 106842855) has the molecular formula C15H20N2O3 and a molecular weight of 276.34 g/mol. Its IUPAC name is 3-(4-hydroxybutyl)-2-propylbenzimidazole-4-carboxylic acid.

Molecular Properties

Compound Name3-(4-hydroxybutyl)-2-propylbenzimidazole-4-carboxylic acid
PubChem CID106842855
Molecular FormulaC15H20N2O3
Molecular Weight276.34 g/mol
Exact Mass276.15
IUPAC Name3-(4-hydroxybutyl)-2-propylbenzimidazole-4-carboxylic acid
SMILESCCCc1nc2cccc(C(=O)O)c2n1CCCCO
InChIInChI=1S/C15H20N2O3/c1-2-6-13-16-12-8-5-7-11(15(19)20)14(12)17(13)9-3-4-10-18/h5,7-8,18H,2-4,6,9-10H2,1H3,(H,19,20)
InChIKeyLOYXEWMTMMDOAR-UHFFFAOYSA-N
XLogP2.46
TPSA75.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 52.46
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-(cyclopropylmethyl)-2-propylbenzimidazole-4-carboxylic acid
CID 112577070
3-(4-hydroxybutyl)-2-propan-2-ylbenzimidazole-4-carboxylic acid
CID 106842848
2-ethyl-3-(5-hydroxy-4-methylpentyl)benzimidazole-4-carboxylic acid
CID 106162414
3-(4-hydroxybutyl)-2-propylquinazolin-4-one
CID 59723833
2-ethyl-3-(4-methoxybutyl)benzimidazole-4-carboxylic acid
CID 115933172
2-tert-butyl-3-pentylbenzimidazole-4-carboxylic acid
CID 115932801
3-(2-methylbutan-2-yl)-2-propylbenzimidazole-4-carboxylic acid
CID 115932628
3-(1-methylcyclopropyl)-2-propylbenzimidazole-4-carboxylic acid
CID 113485834
3-cyclobutyl-2-propylbenzimidazole-4-carboxylic acid
CID 112577260
3-(1-hydroxy-3-methoxypropan-2-yl)-2-propylbenzimidazole-4-carboxylic acid
CID 106188849
3-(3-ethoxy-3-oxopropyl)-2-ethylbenzimidazole-4-carboxylic acid
CID 115933242
3-cyclohexyl-2-propylbenzimidazole-4-carboxylic acid
CID 115932845

Frequently Asked Questions

What is the IUPAC name of 3-(4-hydroxybutyl)-2-propylbenzimidazole-4-carboxylic acid?
The IUPAC name of 3-(4-hydroxybutyl)-2-propylbenzimidazole-4-carboxylic acid (CID 106842855) is 3-(4-hydroxybutyl)-2-propylbenzimidazole-4-carboxylic acid.
What is the SMILES notation for 3-(4-hydroxybutyl)-2-propylbenzimidazole-4-carboxylic acid?
The canonical SMILES for 3-(4-hydroxybutyl)-2-propylbenzimidazole-4-carboxylic acid is CCCc1nc2cccc(C(=O)O)c2n1CCCCO.
What is the InChIKey of 3-(4-hydroxybutyl)-2-propylbenzimidazole-4-carboxylic acid?
The InChIKey is LOYXEWMTMMDOAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O3/c1-2-6-13-16-12-8-5-7-11(15(19)20)14(12)17(13)9-3-4-10-18/h5,7-8,18H,2-4,6,9-10H2,1H3,(H,19,20).
What are the key properties of 3-(4-hydroxybutyl)-2-propylbenzimidazole-4-carboxylic acid?
3-(4-hydroxybutyl)-2-propylbenzimidazole-4-carboxylic acid has a molecular weight of 276.34 g/mol, XLogP of 2.46, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-hydroxybutyl)-2-propylbenzimidazole-4-carboxylic acid is sourced from PubChem (CID 106842855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).