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

C15H20N2O3 — CID 115933491

IUPAC3-(3-hydroxybutyl)-2-propan-2-ylbenzimidazole-4-carboxylic acid
SMILESCC(O)CCn1c(C(C)C)nc2cccc(C(=O)O)c21
InChIInChI=1S/C15H20N2O3/c1-9(2)14-16-12-6-4-5-11(15(19)20)13(12)17(14)8-7-10(3)18/h4-6,9-10,18H,7-8H2,1-3H3,(H,19,20)
InChIKeyJFGKAMMBGZFRTI-UHFFFAOYSA-N
MW276.34 g/mol
LogP2.63
Rot. Bonds5

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

3-(3-hydroxybutyl)-2-propan-2-ylbenzimidazole-4-carboxylic acid (PubChem CID 115933491) has the molecular formula C15H20N2O3 and a molecular weight of 276.34 g/mol. Its IUPAC name is 3-(3-hydroxybutyl)-2-propan-2-ylbenzimidazole-4-carboxylic acid.

Molecular Properties

Compound Name3-(3-hydroxybutyl)-2-propan-2-ylbenzimidazole-4-carboxylic acid
PubChem CID115933491
Molecular FormulaC15H20N2O3
Molecular Weight276.34 g/mol
Exact Mass276.15
IUPAC Name3-(3-hydroxybutyl)-2-propan-2-ylbenzimidazole-4-carboxylic acid
SMILESCC(O)CCn1c(C(C)C)nc2cccc(C(=O)O)c21
InChIInChI=1S/C15H20N2O3/c1-9(2)14-16-12-6-4-5-11(15(19)20)13(12)17(14)8-7-10(3)18/h4-6,9-10,18H,7-8H2,1-3H3,(H,19,20)
InChIKeyJFGKAMMBGZFRTI-UHFFFAOYSA-N
XLogP2.63
TPSA75.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
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

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Related Compounds

3-(4-hydroxybutyl)-2-propan-2-ylbenzimidazole-4-carboxylic acid
CID 106842848
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-(furan-2-ylmethyl)-2-propan-2-ylbenzimidazole-4-carboxylic acid
CID 115932824
3-(2-methylbutan-2-yl)-2-propan-2-ylbenzimidazole-4-carboxylic acid
CID 115932624
2-tert-butyl-3-(3-methylbutyl)benzimidazole-4-carboxylic acid
CID 115932790
2-methyl-3-(4-methylpentyl)benzimidazole-4-carboxylic acid
CID 112577289
3-(3,3-dimethylbutan-2-yl)-2-propan-2-ylbenzimidazole-4-carboxylic acid
CID 104829416
3-(2,3-dimethylbutyl)-2-methylbenzimidazole-4-carboxylic acid
CID 112577342
3-(1-ethoxypropan-2-yl)-2-propan-2-ylbenzimidazole-4-carboxylic acid
CID 115933177
2-ethyl-3-(5-hydroxy-4-methylpentyl)benzimidazole-4-carboxylic acid
CID 106162414
methyl 3-[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]amino]ethyl]-2-propan-2-ylbenzimidazole-4-carboxylate
CID 70896183

Frequently Asked Questions

What is the IUPAC name of 3-(3-hydroxybutyl)-2-propan-2-ylbenzimidazole-4-carboxylic acid?
The IUPAC name of 3-(3-hydroxybutyl)-2-propan-2-ylbenzimidazole-4-carboxylic acid (CID 115933491) is 3-(3-hydroxybutyl)-2-propan-2-ylbenzimidazole-4-carboxylic acid.
What is the SMILES notation for 3-(3-hydroxybutyl)-2-propan-2-ylbenzimidazole-4-carboxylic acid?
The canonical SMILES for 3-(3-hydroxybutyl)-2-propan-2-ylbenzimidazole-4-carboxylic acid is CC(O)CCn1c(C(C)C)nc2cccc(C(=O)O)c21.
What is the InChIKey of 3-(3-hydroxybutyl)-2-propan-2-ylbenzimidazole-4-carboxylic acid?
The InChIKey is JFGKAMMBGZFRTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O3/c1-9(2)14-16-12-6-4-5-11(15(19)20)13(12)17(14)8-7-10(3)18/h4-6,9-10,18H,7-8H2,1-3H3,(H,19,20).
What are the key properties of 3-(3-hydroxybutyl)-2-propan-2-ylbenzimidazole-4-carboxylic acid?
3-(3-hydroxybutyl)-2-propan-2-ylbenzimidazole-4-carboxylic acid has a molecular weight of 276.34 g/mol, XLogP of 2.63, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-hydroxybutyl)-2-propan-2-ylbenzimidazole-4-carboxylic acid is sourced from PubChem (CID 115933491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).