2-methyl-1-[(1-methylpyrrolidin-3-yl)methyl]benzimidazole-4-carboxylic acid

C15H19N3O2 — CID 115543164

IUPAC2-methyl-1-[(1-methylpyrrolidin-3-yl)methyl]benzimidazole-4-carboxylic acid
SMILESCc1nc2c(C(=O)O)cccc2n1CC1CCN(C)C1
InChIInChI=1S/C15H19N3O2/c1-10-16-14-12(15(19)20)4-3-5-13(14)18(10)9-11-6-7-17(2)8-11/h3-5,11H,6-9H2,1-2H3,(H,19,20)
InChIKeyXITONDSPMJSEOL-UHFFFAOYSA-N
MW273.34 g/mol
LogP1.99
Rot. Bonds3

About 2-methyl-1-[(1-methylpyrrolidin-3-yl)methyl]benzimidazole-4-carboxylic acid

2-methyl-1-[(1-methylpyrrolidin-3-yl)methyl]benzimidazole-4-carboxylic acid (PubChem CID 115543164) has the molecular formula C15H19N3O2 and a molecular weight of 273.34 g/mol. Its IUPAC name is 2-methyl-1-[(1-methylpyrrolidin-3-yl)methyl]benzimidazole-4-carboxylic acid.

Molecular Properties

Compound Name2-methyl-1-[(1-methylpyrrolidin-3-yl)methyl]benzimidazole-4-carboxylic acid
PubChem CID115543164
Molecular FormulaC15H19N3O2
Molecular Weight273.34 g/mol
Exact Mass273.15
IUPAC Name2-methyl-1-[(1-methylpyrrolidin-3-yl)methyl]benzimidazole-4-carboxylic acid
SMILESCc1nc2c(C(=O)O)cccc2n1CC1CCN(C)C1
InChIInChI=1S/C15H19N3O2/c1-10-16-14-12(15(19)20)4-3-5-13(14)18(10)9-11-6-7-17(2)8-11/h3-5,11H,6-9H2,1-2H3,(H,19,20)
InChIKeyXITONDSPMJSEOL-UHFFFAOYSA-N
XLogP1.99
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.34
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(1-ethylpyrrolidin-3-yl)methyl]-2-methylbenzimidazole-4-carboxylic acid
CID 115543162
1-(2-cyclopropylethyl)-2-methylbenzimidazole-4-carboxylic acid
CID 113332313
2-methyl-1-[(2-methylcyclopentyl)methyl]benzimidazole-4-carboxylic acid
CID 107420058
1-[(1,1-dioxothiolan-2-yl)methyl]-2-methylbenzimidazole-4-carboxylic acid
CID 115543950
1-[(1-methylpyrrolidin-3-yl)methyl]benzotriazole-4-carboxylic acid
CID 113331949
1-(4-methoxybutyl)-2-methylbenzimidazole-4-carboxylic acid
CID 115543377
2-methyl-1-(5-methylhexyl)benzimidazole-4-carboxylic acid
CID 115543972
1-(2-methoxyethyl)-2-methylbenzimidazole-4-carboxylic acid
CID 115543015
1-[2-(dimethylamino)ethyl]-2-methylbenzimidazole-4-carboxylic acid
CID 115542757
2-methyl-1-[2-(oxolan-2-yl)ethyl]benzimidazole-4-carboxylic acid
CID 115543363
2-methyl-1-(2-morpholin-4-ylethyl)benzimidazole-4-carboxylic acid
CID 115542771
2-methyl-1-[(1-methylcyclopropyl)methyl]benzimidazole-4-carboxylic acid
CID 114101514

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[(1-methylpyrrolidin-3-yl)methyl]benzimidazole-4-carboxylic acid?
The IUPAC name of 2-methyl-1-[(1-methylpyrrolidin-3-yl)methyl]benzimidazole-4-carboxylic acid (CID 115543164) is 2-methyl-1-[(1-methylpyrrolidin-3-yl)methyl]benzimidazole-4-carboxylic acid.
What is the SMILES notation for 2-methyl-1-[(1-methylpyrrolidin-3-yl)methyl]benzimidazole-4-carboxylic acid?
The canonical SMILES for 2-methyl-1-[(1-methylpyrrolidin-3-yl)methyl]benzimidazole-4-carboxylic acid is Cc1nc2c(C(=O)O)cccc2n1CC1CCN(C)C1.
What is the InChIKey of 2-methyl-1-[(1-methylpyrrolidin-3-yl)methyl]benzimidazole-4-carboxylic acid?
The InChIKey is XITONDSPMJSEOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O2/c1-10-16-14-12(15(19)20)4-3-5-13(14)18(10)9-11-6-7-17(2)8-11/h3-5,11H,6-9H2,1-2H3,(H,19,20).
What are the key properties of 2-methyl-1-[(1-methylpyrrolidin-3-yl)methyl]benzimidazole-4-carboxylic acid?
2-methyl-1-[(1-methylpyrrolidin-3-yl)methyl]benzimidazole-4-carboxylic acid has a molecular weight of 273.34 g/mol, XLogP of 1.99, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[(1-methylpyrrolidin-3-yl)methyl]benzimidazole-4-carboxylic acid is sourced from PubChem (CID 115543164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).