2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]benzoic acid

C17H19N3O2 — CID 25408292

IUPAC2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]benzoic acid
SMILESO=C(O)c1ccccc1N1CCN(Cc2cccnc2)CC1
InChIInChI=1S/C17H19N3O2/c21-17(22)15-5-1-2-6-16(15)20-10-8-19(9-11-20)13-14-4-3-7-18-12-14/h1-7,12H,8-11,13H2,(H,21,22)
InChIKeyRUTQPUDIUPSOEP-UHFFFAOYSA-N
MW297.36 g/mol
LogP2.10
Rot. Bonds4

About 2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]benzoic acid

2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]benzoic acid (PubChem CID 25408292) has the molecular formula C17H19N3O2 and a molecular weight of 297.36 g/mol. Its IUPAC name is 2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]benzoic acid.

Molecular Properties

Compound Name2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]benzoic acid
PubChem CID25408292
Molecular FormulaC17H19N3O2
Molecular Weight297.36 g/mol
Exact Mass297.15
IUPAC Name2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]benzoic acid
SMILESO=C(O)c1ccccc1N1CCN(Cc2cccnc2)CC1
InChIInChI=1S/C17H19N3O2/c21-17(22)15-5-1-2-6-16(15)20-10-8-19(9-11-20)13-14-4-3-7-18-12-14/h1-7,12H,8-11,13H2,(H,21,22)
InChIKeyRUTQPUDIUPSOEP-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

1-(3-chloro-4-pyridinyl)-4-(pyridin-3-ylmethyl)piperazine
CID 133351662
2-(4-benzylpiperazin-1-yl)pyridine-3-carboxylic acid
CID 18536294
4-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]pyrimidine-5-carboxylic acid
CID 72844074
(2-iodophenyl)-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone
CID 19572564
1-[(4-methylsulfanylphenyl)methyl]-4-(pyridin-3-ylmethyl)piperazine;oxalic acid
CID 126476545
benzyl 4-(pyridin-3-ylmethyl)piperazine-1-carboxylate
CID 110709124
oxalic acid;1-propan-2-yl-4-(pyridin-3-ylmethyl)piperazine
CID 2879902
1-(benzenesulfonyl)-4-(pyridin-3-ylmethyl)piperazine;oxalic acid
CID 90483917
1-(2-phenylethyl)-4-(pyridin-3-ylmethyl)piperazine;trihydrobromide
CID 68939346
2-[4-(2-hydroxyethyl)piperazin-1-yl]benzoic acid
CID 25360108
(E)-4-oxo-4-[4-(pyridin-3-ylmethyl)piperazin-1-yl]but-2-enoic acid
CID 60949229
2-methoxy-1-[4-(pyridin-3-ylmethyl)piperazin-1-yl]ethanone
CID 46684654

Frequently Asked Questions

What is the IUPAC name of 2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]benzoic acid?
The IUPAC name of 2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]benzoic acid (CID 25408292) is 2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]benzoic acid.
What is the SMILES notation for 2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]benzoic acid?
The canonical SMILES for 2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]benzoic acid is O=C(O)c1ccccc1N1CCN(Cc2cccnc2)CC1.
What is the InChIKey of 2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]benzoic acid?
The InChIKey is RUTQPUDIUPSOEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O2/c21-17(22)15-5-1-2-6-16(15)20-10-8-19(9-11-20)13-14-4-3-7-18-12-14/h1-7,12H,8-11,13H2,(H,21,22).
What are the key properties of 2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]benzoic acid?
2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]benzoic 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-(pyridin-3-ylmethyl)piperazin-1-yl]benzoic acid is sourced from PubChem (CID 25408292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).