2-ethyl-1-hexan-3-ylbenzimidazole-5-carboxylic acid

C16H22N2O2 — CID 62117854

IUPAC2-ethyl-1-hexan-3-ylbenzimidazole-5-carboxylic acid
SMILESCCCC(CC)n1c(CC)nc2cc(C(=O)O)ccc21
InChIInChI=1S/C16H22N2O2/c1-4-7-12(5-2)18-14-9-8-11(16(19)20)10-13(14)17-15(18)6-3/h8-10,12H,4-7H2,1-3H3,(H,19,20)
InChIKeyQOBWMSLKISUXOT-UHFFFAOYSA-N
MW274.36 g/mol
LogP4.05
Rot. Bonds6

About 2-ethyl-1-hexan-3-ylbenzimidazole-5-carboxylic acid

2-ethyl-1-hexan-3-ylbenzimidazole-5-carboxylic acid (PubChem CID 62117854) has the molecular formula C16H22N2O2 and a molecular weight of 274.36 g/mol. Its IUPAC name is 2-ethyl-1-hexan-3-ylbenzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-ethyl-1-hexan-3-ylbenzimidazole-5-carboxylic acid
PubChem CID62117854
Molecular FormulaC16H22N2O2
Molecular Weight274.36 g/mol
Exact Mass274.17
IUPAC Name2-ethyl-1-hexan-3-ylbenzimidazole-5-carboxylic acid
SMILESCCCC(CC)n1c(CC)nc2cc(C(=O)O)ccc21
InChIInChI=1S/C16H22N2O2/c1-4-7-12(5-2)18-14-9-8-11(16(19)20)10-13(14)17-15(18)6-3/h8-10,12H,4-7H2,1-3H3,(H,19,20)
InChIKeyQOBWMSLKISUXOT-UHFFFAOYSA-N
XLogP4.05
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 ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-ethyl-1-(4-hydroxy-1-methoxybutan-2-yl)benzimidazole-5-carboxylic acid
CID 106162400
1-(1,3-dihydroxypropan-2-yl)-2-propylbenzimidazole-5-carboxylic acid
CID 65313317
2-methyl-1-pentan-3-ylbenzimidazole-5-carboxylic acid
CID 43322906
ethylbenzene;2-(3-ethylphenyl)-1-hexan-3-ylbenzimidazole-5-carboxylic acid
CID 142198328
1-propan-2-yl-2-propylbenzimidazole-5-carboxylic acid
CID 43322841
1-hexan-3-ylbenzimidazole-5-carboxylic acid
CID 62118038
3-(1-cyclopropylbutan-2-yl)-2-ethylbenzimidazole-5-carboxylic acid
CID 82773276
1-(4-hydroxybutan-2-yl)-2-propylbenzimidazole-5-carboxylic acid
CID 83187971
2-(oxolan-2-ylmethyl)-1-pentan-3-ylbenzimidazole-5-carboxylic acid
CID 86714375
2-ethyl-1-(4-hydroxy-2-methylbutyl)benzimidazole-5-carboxylic acid
CID 66107371
1-(4-chlorophenyl)-2-ethylbenzimidazole-5-carboxylic acid
CID 43140431
1-octan-4-ylbenzimidazole-5-carboxylic acid
CID 106020672

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-1-hexan-3-ylbenzimidazole-5-carboxylic acid?
The IUPAC name of 2-ethyl-1-hexan-3-ylbenzimidazole-5-carboxylic acid (CID 62117854) is 2-ethyl-1-hexan-3-ylbenzimidazole-5-carboxylic acid.
What is the SMILES notation for 2-ethyl-1-hexan-3-ylbenzimidazole-5-carboxylic acid?
The canonical SMILES for 2-ethyl-1-hexan-3-ylbenzimidazole-5-carboxylic acid is CCCC(CC)n1c(CC)nc2cc(C(=O)O)ccc21.
What is the InChIKey of 2-ethyl-1-hexan-3-ylbenzimidazole-5-carboxylic acid?
The InChIKey is QOBWMSLKISUXOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O2/c1-4-7-12(5-2)18-14-9-8-11(16(19)20)10-13(14)17-15(18)6-3/h8-10,12H,4-7H2,1-3H3,(H,19,20).
What are the key properties of 2-ethyl-1-hexan-3-ylbenzimidazole-5-carboxylic acid?
2-ethyl-1-hexan-3-ylbenzimidazole-5-carboxylic acid has a molecular weight of 274.36 g/mol, XLogP of 4.05, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-1-hexan-3-ylbenzimidazole-5-carboxylic acid is sourced from PubChem (CID 62117854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).