1-(6-methylheptan-2-yl)benzimidazole-5-carboxylic acid

C16H22N2O2 — CID 61472679

IUPAC1-(6-methylheptan-2-yl)benzimidazole-5-carboxylic acid
SMILESCC(C)CCCC(C)n1cnc2cc(C(=O)O)ccc21
InChIInChI=1S/C16H22N2O2/c1-11(2)5-4-6-12(3)18-10-17-14-9-13(16(19)20)7-8-15(14)18/h7-12H,4-6H2,1-3H3,(H,19,20)
InChIKeyJEUMUPHEYDILFT-UHFFFAOYSA-N
MW274.36 g/mol
LogP4.12
Rot. Bonds6

About 1-(6-methylheptan-2-yl)benzimidazole-5-carboxylic acid

1-(6-methylheptan-2-yl)benzimidazole-5-carboxylic acid (PubChem CID 61472679) has the molecular formula C16H22N2O2 and a molecular weight of 274.36 g/mol. Its IUPAC name is 1-(6-methylheptan-2-yl)benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name1-(6-methylheptan-2-yl)benzimidazole-5-carboxylic acid
PubChem CID61472679
Molecular FormulaC16H22N2O2
Molecular Weight274.36 g/mol
Exact Mass274.17
IUPAC Name1-(6-methylheptan-2-yl)benzimidazole-5-carboxylic acid
SMILESCC(C)CCCC(C)n1cnc2cc(C(=O)O)ccc21
InChIInChI=1S/C16H22N2O2/c1-11(2)5-4-6-12(3)18-10-17-14-9-13(16(19)20)7-8-15(14)18/h7-12H,4-6H2,1-3H3,(H,19,20)
InChIKeyJEUMUPHEYDILFT-UHFFFAOYSA-N
XLogP4.12
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-butan-2-ylbenzimidazole-5-carboxylic acid
CID 43566656
1-octan-4-ylbenzimidazole-5-carboxylic acid
CID 106020672
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CID 62118038
1-(1-thiophen-3-ylpropan-2-yl)benzimidazole-5-carboxylic acid
CID 61477345
3-(5-methylhexyl)benzimidazole-5-carboxylic acid
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3-(7-methyloctyl)benzimidazole-5-carboxylic acid
CID 107817480
1-[1-oxo-1-(propan-2-ylamino)propan-2-yl]benzimidazole-5-carboxylic acid
CID 45282385
4-oxo-4-(1-propan-2-ylbenzimidazol-5-yl)butanoic acid
CID 82500461
1-[2-(methylamino)-2-oxoethyl]benzimidazole-5-carboxylic acid
CID 28524828
2-methyl-1-octan-2-ylbenzimidazole-5-carboxylic acid
CID 63549544
3-(1-morpholin-4-ylpropan-2-yl)benzimidazole-5-carboxylic acid
CID 82773676
3-(1-pyrazol-1-ylpropan-2-yl)benzimidazole-5-carboxylic acid
CID 82791147

Frequently Asked Questions

What is the IUPAC name of 1-(6-methylheptan-2-yl)benzimidazole-5-carboxylic acid?
The IUPAC name of 1-(6-methylheptan-2-yl)benzimidazole-5-carboxylic acid (CID 61472679) is 1-(6-methylheptan-2-yl)benzimidazole-5-carboxylic acid.
What is the SMILES notation for 1-(6-methylheptan-2-yl)benzimidazole-5-carboxylic acid?
The canonical SMILES for 1-(6-methylheptan-2-yl)benzimidazole-5-carboxylic acid is CC(C)CCCC(C)n1cnc2cc(C(=O)O)ccc21.
What is the InChIKey of 1-(6-methylheptan-2-yl)benzimidazole-5-carboxylic acid?
The InChIKey is JEUMUPHEYDILFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O2/c1-11(2)5-4-6-12(3)18-10-17-14-9-13(16(19)20)7-8-15(14)18/h7-12H,4-6H2,1-3H3,(H,19,20).
What are the key properties of 1-(6-methylheptan-2-yl)benzimidazole-5-carboxylic acid?
1-(6-methylheptan-2-yl)benzimidazole-5-carboxylic acid has a molecular weight of 274.36 g/mol, XLogP of 4.12, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-methylheptan-2-yl)benzimidazole-5-carboxylic acid is sourced from PubChem (CID 61472679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).