3-[4-(5-amino-2-pyridinyl)piperazin-1-yl]benzoic acid

C16H18N4O2 — CID 141266072

IUPAC3-[4-(5-amino-2-pyridinyl)piperazin-1-yl]benzoic acid
SMILESNc1ccc(N2CCN(c3cccc(C(=O)O)c3)CC2)nc1
InChIInChI=1S/C16H18N4O2/c17-13-4-5-15(18-11-13)20-8-6-19(7-9-20)14-3-1-2-12(10-14)16(21)22/h1-5,10-11H,6-9,17H2,(H,21,22)
InChIKeyXLYSZOLCECSKDV-UHFFFAOYSA-N
MW298.35 g/mol
LogP1.69
Rot. Bonds3

About 3-[4-(5-amino-2-pyridinyl)piperazin-1-yl]benzoic acid

3-[4-(5-amino-2-pyridinyl)piperazin-1-yl]benzoic acid (PubChem CID 141266072) has the molecular formula C16H18N4O2 and a molecular weight of 298.35 g/mol. Its IUPAC name is 3-[4-(5-amino-2-pyridinyl)piperazin-1-yl]benzoic acid.

Molecular Properties

Compound Name3-[4-(5-amino-2-pyridinyl)piperazin-1-yl]benzoic acid
PubChem CID141266072
Molecular FormulaC16H18N4O2
Molecular Weight298.35 g/mol
Exact Mass298.14
IUPAC Name3-[4-(5-amino-2-pyridinyl)piperazin-1-yl]benzoic acid
SMILESNc1ccc(N2CCN(c3cccc(C(=O)O)c3)CC2)nc1
InChIInChI=1S/C16H18N4O2/c17-13-4-5-15(18-11-13)20-8-6-19(7-9-20)14-3-1-2-12(10-14)16(21)22/h1-5,10-11H,6-9,17H2,(H,21,22)
InChIKeyXLYSZOLCECSKDV-UHFFFAOYSA-N
XLogP1.69
TPSA82.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.35
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

6-(4-phenylpiperazin-1-yl)pyridine-3-carboxylic acid
CID 23432931
1-(5-amino-2-pyridinyl)piperidin-4-one
CID 58431724
2-[4-(5-amino-2-pyridinyl)piperazin-1-yl]butanoic acid
CID 64662975
3-[4-(3-amino-6-chloropyridazin-4-yl)piperazin-1-yl]benzoic acid
CID 166643499
6-[4-(4-chlorophenyl)piperazin-1-yl]pyridin-3-amine
CID 9161657
1-[4-(5-amino-2-pyridinyl)-1,4-diazepan-1-yl]ethanone
CID 55004594
1-[4-(5-amino-2-pyridinyl)piperazin-1-yl]-3,3,3-trifluoropropan-1-one
CID 43462000
6-[4-(6-methyl-2-pyridinyl)piperazin-1-yl]pyridin-3-amine
CID 60870402
3-methyl-N-[6-[4-(3-methylphenyl)piperazin-1-yl]-3-pyridinyl]benzamide
CID 113014298
[4-(5-amino-2-pyridinyl)piperazin-1-yl]-cyclobutylmethanone
CID 43462008
[4-(5-amino-2-pyridinyl)piperazin-1-yl]-(furan-3-yl)methanone
CID 43462002
3-amino(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1-carboxylic acid
CID 76973010

Frequently Asked Questions

What is the IUPAC name of 3-[4-(5-amino-2-pyridinyl)piperazin-1-yl]benzoic acid?
The IUPAC name of 3-[4-(5-amino-2-pyridinyl)piperazin-1-yl]benzoic acid (CID 141266072) is 3-[4-(5-amino-2-pyridinyl)piperazin-1-yl]benzoic acid.
What is the SMILES notation for 3-[4-(5-amino-2-pyridinyl)piperazin-1-yl]benzoic acid?
The canonical SMILES for 3-[4-(5-amino-2-pyridinyl)piperazin-1-yl]benzoic acid is Nc1ccc(N2CCN(c3cccc(C(=O)O)c3)CC2)nc1.
What is the InChIKey of 3-[4-(5-amino-2-pyridinyl)piperazin-1-yl]benzoic acid?
The InChIKey is XLYSZOLCECSKDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O2/c17-13-4-5-15(18-11-13)20-8-6-19(7-9-20)14-3-1-2-12(10-14)16(21)22/h1-5,10-11H,6-9,17H2,(H,21,22).
What are the key properties of 3-[4-(5-amino-2-pyridinyl)piperazin-1-yl]benzoic acid?
3-[4-(5-amino-2-pyridinyl)piperazin-1-yl]benzoic acid has a molecular weight of 298.35 g/mol, XLogP of 1.69, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(5-amino-2-pyridinyl)piperazin-1-yl]benzoic acid is sourced from PubChem (CID 141266072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).