3-(4-hydroxybutyl)-2-propan-2-ylbenzimidazole-4-carboxylic acid

C15H20N2O3 — CID 106842848

IUPAC3-(4-hydroxybutyl)-2-propan-2-ylbenzimidazole-4-carboxylic acid
SMILESCC(C)c1nc2cccc(C(=O)O)c2n1CCCCO
InChIInChI=1S/C15H20N2O3/c1-10(2)14-16-12-7-5-6-11(15(19)20)13(12)17(14)8-3-4-9-18/h5-7,10,18H,3-4,8-9H2,1-2H3,(H,19,20)
InChIKeyXFZXVIOULZNGCH-UHFFFAOYSA-N
MW276.34 g/mol
LogP2.63
Rot. Bonds6

About 3-(4-hydroxybutyl)-2-propan-2-ylbenzimidazole-4-carboxylic acid

3-(4-hydroxybutyl)-2-propan-2-ylbenzimidazole-4-carboxylic acid (PubChem CID 106842848) has the molecular formula C15H20N2O3 and a molecular weight of 276.34 g/mol. Its IUPAC name is 3-(4-hydroxybutyl)-2-propan-2-ylbenzimidazole-4-carboxylic acid.

Molecular Properties

Compound Name3-(4-hydroxybutyl)-2-propan-2-ylbenzimidazole-4-carboxylic acid
PubChem CID106842848
Molecular FormulaC15H20N2O3
Molecular Weight276.34 g/mol
Exact Mass276.15
IUPAC Name3-(4-hydroxybutyl)-2-propan-2-ylbenzimidazole-4-carboxylic acid
SMILESCC(C)c1nc2cccc(C(=O)O)c2n1CCCCO
InChIInChI=1S/C15H20N2O3/c1-10(2)14-16-12-7-5-6-11(15(19)20)13(12)17(14)8-3-4-9-18/h5-7,10,18H,3-4,8-9H2,1-2H3,(H,19,20)
InChIKeyXFZXVIOULZNGCH-UHFFFAOYSA-N
XLogP2.63
TPSA75.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 52.63
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-(3-hydroxybutyl)-2-propan-2-ylbenzimidazole-4-carboxylic acid
CID 115933491
3-[3-(methylamino)-3-oxopropyl]-2-propan-2-ylbenzimidazole-4-carboxylic acid
CID 115933201
3-[2-(carbamoylamino)ethyl]-2-propan-2-ylbenzimidazole-4-carboxylic acid
CID 115933734
3-(4-hydroxybutyl)-2-propylbenzimidazole-4-carboxylic acid
CID 106842855
3-(furan-2-ylmethyl)-2-propan-2-ylbenzimidazole-4-carboxylic acid
CID 115932824
2-methyl-3-(4-methylpentyl)benzimidazole-4-carboxylic acid
CID 112577289
3-(2-methylbutan-2-yl)-2-propan-2-ylbenzimidazole-4-carboxylic acid
CID 115932624
2-ethyl-3-(5-hydroxy-4-methylpentyl)benzimidazole-4-carboxylic acid
CID 106162414
2-tert-butyl-3-pentylbenzimidazole-4-carboxylic acid
CID 115932801
3-(3,3-dimethylbutan-2-yl)-2-propan-2-ylbenzimidazole-4-carboxylic acid
CID 104829416
2-tert-butyl-3-(3-methylbutyl)benzimidazole-4-carboxylic acid
CID 115932790
2-tert-butyl-3-(3-hydroxy-2-methylpropyl)benzimidazole-4-carboxylic acid
CID 115933504

Frequently Asked Questions

What is the IUPAC name of 3-(4-hydroxybutyl)-2-propan-2-ylbenzimidazole-4-carboxylic acid?
The IUPAC name of 3-(4-hydroxybutyl)-2-propan-2-ylbenzimidazole-4-carboxylic acid (CID 106842848) is 3-(4-hydroxybutyl)-2-propan-2-ylbenzimidazole-4-carboxylic acid.
What is the SMILES notation for 3-(4-hydroxybutyl)-2-propan-2-ylbenzimidazole-4-carboxylic acid?
The canonical SMILES for 3-(4-hydroxybutyl)-2-propan-2-ylbenzimidazole-4-carboxylic acid is CC(C)c1nc2cccc(C(=O)O)c2n1CCCCO.
What is the InChIKey of 3-(4-hydroxybutyl)-2-propan-2-ylbenzimidazole-4-carboxylic acid?
The InChIKey is XFZXVIOULZNGCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O3/c1-10(2)14-16-12-7-5-6-11(15(19)20)13(12)17(14)8-3-4-9-18/h5-7,10,18H,3-4,8-9H2,1-2H3,(H,19,20).
What are the key properties of 3-(4-hydroxybutyl)-2-propan-2-ylbenzimidazole-4-carboxylic acid?
3-(4-hydroxybutyl)-2-propan-2-ylbenzimidazole-4-carboxylic acid has a molecular weight of 276.34 g/mol, XLogP of 2.63, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-hydroxybutyl)-2-propan-2-ylbenzimidazole-4-carboxylic acid is sourced from PubChem (CID 106842848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).