2-methyl-1-pentan-3-ylbenzimidazole-5-carboxylic acid

C14H18N2O2 — CID 43322906

IUPAC2-methyl-1-pentan-3-ylbenzimidazole-5-carboxylic acid
SMILESCCC(CC)n1c(C)nc2cc(C(=O)O)ccc21
InChIInChI=1S/C14H18N2O2/c1-4-11(5-2)16-9(3)15-12-8-10(14(17)18)6-7-13(12)16/h6-8,11H,4-5H2,1-3H3,(H,17,18)
InChIKeyUPEQPVPMDPAWJB-UHFFFAOYSA-N
MW246.31 g/mol
LogP3.40
Rot. Bonds4

About 2-methyl-1-pentan-3-ylbenzimidazole-5-carboxylic acid

2-methyl-1-pentan-3-ylbenzimidazole-5-carboxylic acid (PubChem CID 43322906) has the molecular formula C14H18N2O2 and a molecular weight of 246.31 g/mol. Its IUPAC name is 2-methyl-1-pentan-3-ylbenzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-methyl-1-pentan-3-ylbenzimidazole-5-carboxylic acid
PubChem CID43322906
Molecular FormulaC14H18N2O2
Molecular Weight246.31 g/mol
Exact Mass246.14
IUPAC Name2-methyl-1-pentan-3-ylbenzimidazole-5-carboxylic acid
SMILESCCC(CC)n1c(C)nc2cc(C(=O)O)ccc21
InChIInChI=1S/C14H18N2O2/c1-4-11(5-2)16-9(3)15-12-8-10(14(17)18)6-7-13(12)16/h6-8,11H,4-5H2,1-3H3,(H,17,18)
InChIKeyUPEQPVPMDPAWJB-UHFFFAOYSA-N
XLogP3.40
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-ethyl-1-hexan-3-ylbenzimidazole-5-carboxylic acid
CID 62117854
1-(1-hydroxy-4,4-dimethylpentan-3-yl)-2-methylbenzimidazole-5-carboxylic acid
CID 106352524
2-methyl-1-octan-2-ylbenzimidazole-5-carboxylic acid
CID 63549544
2-methyl-3-(2-methylpentan-3-yl)benzimidazole-5-carboxylic acid
CID 82790543
2-methyl-3-(1-thiophen-2-ylpropyl)benzimidazole-5-carboxylic acid
CID 82773786
3-pentan-3-yl-2-propan-2-ylbenzimidazole-5-carboxylic acid
CID 82790987
2-(oxolan-2-ylmethyl)-1-pentan-3-ylbenzimidazole-5-carboxylic acid
CID 86714375
1-(1,3-dihydroxypropan-2-yl)-2-propylbenzimidazole-5-carboxylic acid
CID 65313317
1-propan-2-yl-2-propylbenzimidazole-5-carboxylic acid
CID 43322841
2-methyl-1-(2,2,2-trifluoroethyl)benzimidazole-5-carboxylic acid
CID 43244294
4-(2-methyl-1-propan-2-ylbenzimidazol-5-yl)-4-oxobutanoic acid
CID 82502143
ethylbenzene;2-(3-ethylphenyl)-1-hexan-3-ylbenzimidazole-5-carboxylic acid
CID 142198328

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-pentan-3-ylbenzimidazole-5-carboxylic acid?
The IUPAC name of 2-methyl-1-pentan-3-ylbenzimidazole-5-carboxylic acid (CID 43322906) is 2-methyl-1-pentan-3-ylbenzimidazole-5-carboxylic acid.
What is the SMILES notation for 2-methyl-1-pentan-3-ylbenzimidazole-5-carboxylic acid?
The canonical SMILES for 2-methyl-1-pentan-3-ylbenzimidazole-5-carboxylic acid is CCC(CC)n1c(C)nc2cc(C(=O)O)ccc21.
What is the InChIKey of 2-methyl-1-pentan-3-ylbenzimidazole-5-carboxylic acid?
The InChIKey is UPEQPVPMDPAWJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O2/c1-4-11(5-2)16-9(3)15-12-8-10(14(17)18)6-7-13(12)16/h6-8,11H,4-5H2,1-3H3,(H,17,18).
What are the key properties of 2-methyl-1-pentan-3-ylbenzimidazole-5-carboxylic acid?
2-methyl-1-pentan-3-ylbenzimidazole-5-carboxylic acid has a molecular weight of 246.31 g/mol, XLogP of 3.40, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-pentan-3-ylbenzimidazole-5-carboxylic acid is sourced from PubChem (CID 43322906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).