1-hexan-3-yl-2-propan-2-ylbenzimidazole-4-carboxylic acid

C17H24N2O2 — CID 115543470

IUPAC1-hexan-3-yl-2-propan-2-ylbenzimidazole-4-carboxylic acid
SMILESCCCC(CC)n1c(C(C)C)nc2c(C(=O)O)cccc21
InChIInChI=1S/C17H24N2O2/c1-5-8-12(6-2)19-14-10-7-9-13(17(20)21)15(14)18-16(19)11(3)4/h7,9-12H,5-6,8H2,1-4H3,(H,20,21)
InChIKeyDKIRTQCGXDXSDV-UHFFFAOYSA-N
MW288.39 g/mol
LogP4.61
Rot. Bonds6

About 1-hexan-3-yl-2-propan-2-ylbenzimidazole-4-carboxylic acid

1-hexan-3-yl-2-propan-2-ylbenzimidazole-4-carboxylic acid (PubChem CID 115543470) has the molecular formula C17H24N2O2 and a molecular weight of 288.39 g/mol. Its IUPAC name is 1-hexan-3-yl-2-propan-2-ylbenzimidazole-4-carboxylic acid.

Molecular Properties

Compound Name1-hexan-3-yl-2-propan-2-ylbenzimidazole-4-carboxylic acid
PubChem CID115543470
Molecular FormulaC17H24N2O2
Molecular Weight288.39 g/mol
Exact Mass288.18
IUPAC Name1-hexan-3-yl-2-propan-2-ylbenzimidazole-4-carboxylic acid
SMILESCCCC(CC)n1c(C(C)C)nc2c(C(=O)O)cccc21
InChIInChI=1S/C17H24N2O2/c1-5-8-12(6-2)19-14-10-7-9-13(17(20)21)15(14)18-16(19)11(3)4/h7,9-12H,5-6,8H2,1-4H3,(H,20,21)
InChIKeyDKIRTQCGXDXSDV-UHFFFAOYSA-N
XLogP4.61
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(2R)-1-hydroxy-3-methylbutan-2-yl]-2-propan-2-ylbenzimidazole-4-carboxylic acid
CID 115543871
1-pentan-3-yl-2-(trifluoromethyl)benzimidazole-4-carboxylic acid
CID 115542985
1-propan-2-yl-2-propylbenzimidazole-4-carboxylic acid
CID 113332159
2-methyl-1-(1-methylsulfanylbutan-2-yl)benzimidazole-4-carboxylic acid
CID 113495139
1-hexan-3-yl-2-oxo-3H-benzimidazole-4-carboxylic acid
CID 115541446
2-propan-2-yl-1-(2,2,2-trifluoroethyl)benzimidazole-4-carboxylic acid
CID 115542946
2-propan-2-yl-1-(3,3,3-trifluoropropyl)benzimidazole-4-carboxylic acid
CID 115543585
1-[[1-(hydroxymethyl)cyclopropyl]methyl]-2-propan-2-ylbenzimidazole-4-carboxylic acid
CID 115543992
1-[2-(carbamoylamino)ethyl]-2-propan-2-ylbenzimidazole-4-carboxylic acid
CID 83113788
1-pentan-3-ylbenzimidazole-4-carboxylic acid
CID 115542982
2-propan-2-yl-1-(thiolan-2-ylmethyl)benzimidazole-4-carboxylic acid
CID 115543930
2-ethyl-1-(1-methylsulfonylpropan-2-yl)benzimidazole-4-carboxylic acid
CID 115543744

Frequently Asked Questions

What is the IUPAC name of 1-hexan-3-yl-2-propan-2-ylbenzimidazole-4-carboxylic acid?
The IUPAC name of 1-hexan-3-yl-2-propan-2-ylbenzimidazole-4-carboxylic acid (CID 115543470) is 1-hexan-3-yl-2-propan-2-ylbenzimidazole-4-carboxylic acid.
What is the SMILES notation for 1-hexan-3-yl-2-propan-2-ylbenzimidazole-4-carboxylic acid?
The canonical SMILES for 1-hexan-3-yl-2-propan-2-ylbenzimidazole-4-carboxylic acid is CCCC(CC)n1c(C(C)C)nc2c(C(=O)O)cccc21.
What is the InChIKey of 1-hexan-3-yl-2-propan-2-ylbenzimidazole-4-carboxylic acid?
The InChIKey is DKIRTQCGXDXSDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O2/c1-5-8-12(6-2)19-14-10-7-9-13(17(20)21)15(14)18-16(19)11(3)4/h7,9-12H,5-6,8H2,1-4H3,(H,20,21).
What are the key properties of 1-hexan-3-yl-2-propan-2-ylbenzimidazole-4-carboxylic acid?
1-hexan-3-yl-2-propan-2-ylbenzimidazole-4-carboxylic acid has a molecular weight of 288.39 g/mol, XLogP of 4.61, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexan-3-yl-2-propan-2-ylbenzimidazole-4-carboxylic acid is sourced from PubChem (CID 115543470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).