1-(2-methyl-3-pyrrolidin-1-ylpropyl)benzimidazole-4-carboxylic acid

C16H21N3O2 — CID 115543574

IUPAC1-(2-methyl-3-pyrrolidin-1-ylpropyl)benzimidazole-4-carboxylic acid
SMILESCC(CN1CCCC1)Cn1cnc2c(C(=O)O)cccc21
InChIInChI=1S/C16H21N3O2/c1-12(9-18-7-2-3-8-18)10-19-11-17-15-13(16(20)21)5-4-6-14(15)19/h4-6,11-12H,2-3,7-10H2,1H3,(H,20,21)
InChIKeyKWQSIQOTZJWYNI-UHFFFAOYSA-N
MW287.36 g/mol
LogP2.47
Rot. Bonds5

About 1-(2-methyl-3-pyrrolidin-1-ylpropyl)benzimidazole-4-carboxylic acid

1-(2-methyl-3-pyrrolidin-1-ylpropyl)benzimidazole-4-carboxylic acid (PubChem CID 115543574) has the molecular formula C16H21N3O2 and a molecular weight of 287.36 g/mol. Its IUPAC name is 1-(2-methyl-3-pyrrolidin-1-ylpropyl)benzimidazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(2-methyl-3-pyrrolidin-1-ylpropyl)benzimidazole-4-carboxylic acid
PubChem CID115543574
Molecular FormulaC16H21N3O2
Molecular Weight287.36 g/mol
Exact Mass287.16
IUPAC Name1-(2-methyl-3-pyrrolidin-1-ylpropyl)benzimidazole-4-carboxylic acid
SMILESCC(CN1CCCC1)Cn1cnc2c(C(=O)O)cccc21
InChIInChI=1S/C16H21N3O2/c1-12(9-18-7-2-3-8-18)10-19-11-17-15-13(16(20)21)5-4-6-14(15)19/h4-6,11-12H,2-3,7-10H2,1H3,(H,20,21)
InChIKeyKWQSIQOTZJWYNI-UHFFFAOYSA-N
XLogP2.47
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(1-pyrrolidin-1-ylpropan-2-yl)benzimidazole-4-carboxylic acid
CID 115543263
1-(2,2-difluoroethyl)benzimidazole-4-carboxylic acid
CID 115543983
1-[(1-methylcyclobutyl)methyl]benzimidazole-4-carboxylic acid
CID 114109191
1-[(1-methylpyrrolidin-2-yl)methyl]benzimidazole-4-carboxylic acid
CID 114137775
1-[2-(2-hydroxyethyl)pentyl]benzimidazole-4-carboxylic acid
CID 106116847
1-[(2-hydroxycyclopentyl)methyl]benzimidazole-4-carboxylic acid
CID 115543820
1-(1-piperidin-1-ylpropan-2-yl)benzotriazole-4-carboxylic acid
CID 115541776
1-[[2-(hydroxymethyl)cyclohexyl]methyl]benzimidazole-4-carboxylic acid
CID 115543824
1-[(2-methylpyrimidin-4-yl)methyl]benzimidazole-4-carboxylic acid
CID 115543397
1-(5-amino-5-oxopentyl)benzimidazole-4-carboxylic acid
CID 114162760
1-[(3-methylphenyl)methyl]benzimidazole-4-carboxylic acid
CID 115543177
1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]benzimidazole-4-carboxylic acid
CID 115543861

Frequently Asked Questions

What is the IUPAC name of 1-(2-methyl-3-pyrrolidin-1-ylpropyl)benzimidazole-4-carboxylic acid?
The IUPAC name of 1-(2-methyl-3-pyrrolidin-1-ylpropyl)benzimidazole-4-carboxylic acid (CID 115543574) is 1-(2-methyl-3-pyrrolidin-1-ylpropyl)benzimidazole-4-carboxylic acid.
What is the SMILES notation for 1-(2-methyl-3-pyrrolidin-1-ylpropyl)benzimidazole-4-carboxylic acid?
The canonical SMILES for 1-(2-methyl-3-pyrrolidin-1-ylpropyl)benzimidazole-4-carboxylic acid is CC(CN1CCCC1)Cn1cnc2c(C(=O)O)cccc21.
What is the InChIKey of 1-(2-methyl-3-pyrrolidin-1-ylpropyl)benzimidazole-4-carboxylic acid?
The InChIKey is KWQSIQOTZJWYNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2/c1-12(9-18-7-2-3-8-18)10-19-11-17-15-13(16(20)21)5-4-6-14(15)19/h4-6,11-12H,2-3,7-10H2,1H3,(H,20,21).
What are the key properties of 1-(2-methyl-3-pyrrolidin-1-ylpropyl)benzimidazole-4-carboxylic acid?
1-(2-methyl-3-pyrrolidin-1-ylpropyl)benzimidazole-4-carboxylic acid has a molecular weight of 287.36 g/mol, XLogP of 2.47, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methyl-3-pyrrolidin-1-ylpropyl)benzimidazole-4-carboxylic acid is sourced from PubChem (CID 115543574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).