2-(4-benzylpiperazin-1-yl)pyridine-3-carboxylic acid

C17H19N3O2 — CID 18536294

IUPAC2-(4-benzylpiperazin-1-yl)pyridine-3-carboxylic acid
SMILESO=C(O)c1cccnc1N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C17H19N3O2/c21-17(22)15-7-4-8-18-16(15)20-11-9-19(10-12-20)13-14-5-2-1-3-6-14/h1-8H,9-13H2,(H,21,22)
InChIKeyAEDGEHFRJKMLTH-UHFFFAOYSA-N
MW297.36 g/mol
LogP2.10
Rot. Bonds4

About 2-(4-benzylpiperazin-1-yl)pyridine-3-carboxylic acid

2-(4-benzylpiperazin-1-yl)pyridine-3-carboxylic acid (PubChem CID 18536294) has the molecular formula C17H19N3O2 and a molecular weight of 297.36 g/mol. Its IUPAC name is 2-(4-benzylpiperazin-1-yl)pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-(4-benzylpiperazin-1-yl)pyridine-3-carboxylic acid
PubChem CID18536294
Molecular FormulaC17H19N3O2
Molecular Weight297.36 g/mol
Exact Mass297.15
IUPAC Name2-(4-benzylpiperazin-1-yl)pyridine-3-carboxylic acid
SMILESO=C(O)c1cccnc1N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C17H19N3O2/c21-17(22)15-7-4-8-18-16(15)20-11-9-19(10-12-20)13-14-5-2-1-3-6-14/h1-8H,9-13H2,(H,21,22)
InChIKeyAEDGEHFRJKMLTH-UHFFFAOYSA-N
XLogP2.10
TPSA56.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.36
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-[(4-butoxyphenyl)methyl]piperazin-1-yl]pyridine-3-carboxylic acid
CID 18536272
2-(11-benzyl-8,11-diazatricyclo[4.3.3.01,6]dodecan-8-yl)pyridine-3-carboxylic acid
CID 155965630
2-[4-[[4-[(4-fluorophenoxy)methyl]phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylic acid
CID 141306651
2-[4-[[4-[(3-chlorophenyl)methoxy]phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylic acid
CID 141306618
2-[4-[(4-hydroxyphenyl)methyl]piperazin-1-yl]pyridine-3-carboxamide
CID 86805748
1-benzyl-4-(3-methyl-2-pyridinyl)piperazine
CID 130558033
2-[4-[[3-(4-methoxyphenoxy)phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylic acid
CID 141306520
2-pyrrolidin-1-ylpyridine-3-carboxylic acid
CID 2794739
2-[4-(benzylcarbamoyl)piperazin-1-yl]pyridine-3-carboxylic acid
CID 110397212
2-[4-[[4-[[(2-chloro-6-fluorophenyl)methylamino]methyl]phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylic acid
CID 123577258
2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]benzoic acid
CID 25408292
N-(1-amino-1,2-dioxoheptan-3-yl)-2-(4-benzylpiperazin-1-yl)pyridine-3-carboxamide
CID 70030685

Frequently Asked Questions

What is the IUPAC name of 2-(4-benzylpiperazin-1-yl)pyridine-3-carboxylic acid?
The IUPAC name of 2-(4-benzylpiperazin-1-yl)pyridine-3-carboxylic acid (CID 18536294) is 2-(4-benzylpiperazin-1-yl)pyridine-3-carboxylic acid.
What is the SMILES notation for 2-(4-benzylpiperazin-1-yl)pyridine-3-carboxylic acid?
The canonical SMILES for 2-(4-benzylpiperazin-1-yl)pyridine-3-carboxylic acid is O=C(O)c1cccnc1N1CCN(Cc2ccccc2)CC1.
What is the InChIKey of 2-(4-benzylpiperazin-1-yl)pyridine-3-carboxylic acid?
The InChIKey is AEDGEHFRJKMLTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O2/c21-17(22)15-7-4-8-18-16(15)20-11-9-19(10-12-20)13-14-5-2-1-3-6-14/h1-8H,9-13H2,(H,21,22).
What are the key properties of 2-(4-benzylpiperazin-1-yl)pyridine-3-carboxylic acid?
2-(4-benzylpiperazin-1-yl)pyridine-3-carboxylic acid has a molecular weight of 297.36 g/mol, XLogP of 2.10, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-benzylpiperazin-1-yl)pyridine-3-carboxylic acid is sourced from PubChem (CID 18536294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).