2-methyl-3-pentylbenzimidazole-5-carboxylic acid

C14H18N2O2 — CID 82791290

IUPAC2-methyl-3-pentylbenzimidazole-5-carboxylic acid
SMILESCCCCCn1c(C)nc2ccc(C(=O)O)cc21
InChIInChI=1S/C14H18N2O2/c1-3-4-5-8-16-10(2)15-12-7-6-11(14(17)18)9-13(12)16/h6-7,9H,3-5,8H2,1-2H3,(H,17,18)
InChIKeyPUOYZQXESWGYQT-UHFFFAOYSA-N
MW246.31 g/mol
LogP3.23
Rot. Bonds5

About 2-methyl-3-pentylbenzimidazole-5-carboxylic acid

2-methyl-3-pentylbenzimidazole-5-carboxylic acid (PubChem CID 82791290) has the molecular formula C14H18N2O2 and a molecular weight of 246.31 g/mol. Its IUPAC name is 2-methyl-3-pentylbenzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-methyl-3-pentylbenzimidazole-5-carboxylic acid
PubChem CID82791290
Molecular FormulaC14H18N2O2
Molecular Weight246.31 g/mol
Exact Mass246.14
IUPAC Name2-methyl-3-pentylbenzimidazole-5-carboxylic acid
SMILESCCCCCn1c(C)nc2ccc(C(=O)O)cc21
InChIInChI=1S/C14H18N2O2/c1-3-4-5-8-16-10(2)15-12-7-6-11(14(17)18)9-13(12)16/h6-7,9H,3-5,8H2,1-2H3,(H,17,18)
InChIKeyPUOYZQXESWGYQT-UHFFFAOYSA-N
XLogP3.23
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-methyl-3-(5,5,5-trifluoropentyl)benzimidazole-5-carboxylic acid
CID 82774842
3-[3-(dimethylamino)propyl]-2-methylbenzimidazole-5-carboxylic acid
CID 82790905
3-(3-cyclopentylpropyl)-2-methylbenzimidazole-5-carboxylic acid
CID 106003502
3-[2-(dimethylsulfamoyl)ethyl]-2-methylbenzimidazole-5-carboxylic acid
CID 106339674
6-chloro-1-dodecyl-2-methylbenzimidazole
CID 139664986
2-amino-3-propylbenzimidazole-5-carboxylic acid
CID 84786648
2-methyl-3-[(2-methylcyclopropyl)methyl]benzimidazole-5-carboxylic acid
CID 113464060
2-methyl-3-(2-methylpentan-3-yl)benzimidazole-5-carboxylic acid
CID 82790543
2-methyl-3-[(3-methylthiophen-2-yl)methyl]benzimidazole-5-carboxylic acid
CID 82791247
2-methyl-3-(naphthalen-2-ylmethyl)benzimidazole-5-carboxylic acid
CID 18681123
2-methyl-3-[(2-methylcyclohexyl)methyl]benzimidazole-5-carboxylic acid
CID 82774358
3-butyl-2-methylimidazo[4,5-b]pyridine-6-carboxylic acid
CID 82475538

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-pentylbenzimidazole-5-carboxylic acid?
The IUPAC name of 2-methyl-3-pentylbenzimidazole-5-carboxylic acid (CID 82791290) is 2-methyl-3-pentylbenzimidazole-5-carboxylic acid.
What is the SMILES notation for 2-methyl-3-pentylbenzimidazole-5-carboxylic acid?
The canonical SMILES for 2-methyl-3-pentylbenzimidazole-5-carboxylic acid is CCCCCn1c(C)nc2ccc(C(=O)O)cc21.
What is the InChIKey of 2-methyl-3-pentylbenzimidazole-5-carboxylic acid?
The InChIKey is PUOYZQXESWGYQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O2/c1-3-4-5-8-16-10(2)15-12-7-6-11(14(17)18)9-13(12)16/h6-7,9H,3-5,8H2,1-2H3,(H,17,18).
What are the key properties of 2-methyl-3-pentylbenzimidazole-5-carboxylic acid?
2-methyl-3-pentylbenzimidazole-5-carboxylic acid has a molecular weight of 246.31 g/mol, XLogP of 3.23, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-pentylbenzimidazole-5-carboxylic acid is sourced from PubChem (CID 82791290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).