3-(oxan-3-yl)-2-propan-2-ylbenzimidazole-4-carboxylic acid

C16H20N2O3 — CID 115933375

IUPAC3-(oxan-3-yl)-2-propan-2-ylbenzimidazole-4-carboxylic acid
SMILESCC(C)c1nc2cccc(C(=O)O)c2n1C1CCCOC1
InChIInChI=1S/C16H20N2O3/c1-10(2)15-17-13-7-3-6-12(16(19)20)14(13)18(15)11-5-4-8-21-9-11/h3,6-7,10-11H,4-5,8-9H2,1-2H3,(H,19,20)
InChIKeyHVHNCKFIONBRDY-UHFFFAOYSA-N
MW288.35 g/mol
LogP3.21
Rot. Bonds3

About 3-(oxan-3-yl)-2-propan-2-ylbenzimidazole-4-carboxylic acid

3-(oxan-3-yl)-2-propan-2-ylbenzimidazole-4-carboxylic acid (PubChem CID 115933375) has the molecular formula C16H20N2O3 and a molecular weight of 288.35 g/mol. Its IUPAC name is 3-(oxan-3-yl)-2-propan-2-ylbenzimidazole-4-carboxylic acid.

Molecular Properties

Compound Name3-(oxan-3-yl)-2-propan-2-ylbenzimidazole-4-carboxylic acid
PubChem CID115933375
Molecular FormulaC16H20N2O3
Molecular Weight288.35 g/mol
Exact Mass288.15
IUPAC Name3-(oxan-3-yl)-2-propan-2-ylbenzimidazole-4-carboxylic acid
SMILESCC(C)c1nc2cccc(C(=O)O)c2n1C1CCCOC1
InChIInChI=1S/C16H20N2O3/c1-10(2)15-17-13-7-3-6-12(16(19)20)14(13)18(15)11-5-4-8-21-9-11/h3,6-7,10-11H,4-5,8-9H2,1-2H3,(H,19,20)
InChIKeyHVHNCKFIONBRDY-UHFFFAOYSA-N
XLogP3.21
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(oxan-3-yl)-2-propan-2-ylbenzimidazole-5-carboxylic acid
CID 82774135
2-(1-chloroethyl)-3-(oxan-3-yl)quinazolin-4-one
CID 63361358
1-(oxolan-3-yl)-2-propan-2-ylbenzimidazole-5-carboxylic acid
CID 80713100
3-(3-hydroxybutyl)-2-propan-2-ylbenzimidazole-4-carboxylic acid
CID 115933491
3-cyclobutyl-2-propylbenzimidazole-4-carboxylic acid
CID 112577260
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-cyclohexyl-2-propylbenzimidazole-4-carboxylic acid
CID 115932845
3-(3,3-dimethylbutan-2-yl)-2-propan-2-ylbenzimidazole-4-carboxylic acid
CID 104829416
3-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-2-methylbenzimidazole-4-carboxylic acid
CID 115933139
7-chloro-1-(oxan-3-yl)benzimidazol-2-amine
CID 63363887
3-(2-methylbutan-2-yl)-2-propan-2-ylbenzimidazole-4-carboxylic acid
CID 115932624

Frequently Asked Questions

What is the IUPAC name of 3-(oxan-3-yl)-2-propan-2-ylbenzimidazole-4-carboxylic acid?
The IUPAC name of 3-(oxan-3-yl)-2-propan-2-ylbenzimidazole-4-carboxylic acid (CID 115933375) is 3-(oxan-3-yl)-2-propan-2-ylbenzimidazole-4-carboxylic acid.
What is the SMILES notation for 3-(oxan-3-yl)-2-propan-2-ylbenzimidazole-4-carboxylic acid?
The canonical SMILES for 3-(oxan-3-yl)-2-propan-2-ylbenzimidazole-4-carboxylic acid is CC(C)c1nc2cccc(C(=O)O)c2n1C1CCCOC1.
What is the InChIKey of 3-(oxan-3-yl)-2-propan-2-ylbenzimidazole-4-carboxylic acid?
The InChIKey is HVHNCKFIONBRDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O3/c1-10(2)15-17-13-7-3-6-12(16(19)20)14(13)18(15)11-5-4-8-21-9-11/h3,6-7,10-11H,4-5,8-9H2,1-2H3,(H,19,20).
What are the key properties of 3-(oxan-3-yl)-2-propan-2-ylbenzimidazole-4-carboxylic acid?
3-(oxan-3-yl)-2-propan-2-ylbenzimidazole-4-carboxylic acid has a molecular weight of 288.35 g/mol, XLogP of 3.21, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(oxan-3-yl)-2-propan-2-ylbenzimidazole-4-carboxylic acid is sourced from PubChem (CID 115933375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).