3-(4-pyridin-2-ylpiperazine-1-carbonyl)benzoic acid

C17H17N3O3 — CID 82183749

IUPAC3-(4-pyridin-2-ylpiperazine-1-carbonyl)benzoic acid
SMILESO=C(O)c1cccc(C(=O)N2CCN(c3ccccn3)CC2)c1
InChIInChI=1S/C17H17N3O3/c21-16(13-4-3-5-14(12-13)17(22)23)20-10-8-19(9-11-20)15-6-1-2-7-18-15/h1-7,12H,8-11H2,(H,22,23)
InChIKeySADRNZZUAHYZGF-UHFFFAOYSA-N
MW311.34 g/mol
LogP1.74
Rot. Bonds3

About 3-(4-pyridin-2-ylpiperazine-1-carbonyl)benzoic acid

3-(4-pyridin-2-ylpiperazine-1-carbonyl)benzoic acid (PubChem CID 82183749) has the molecular formula C17H17N3O3 and a molecular weight of 311.34 g/mol. Its IUPAC name is 3-(4-pyridin-2-ylpiperazine-1-carbonyl)benzoic acid.

Molecular Properties

Compound Name3-(4-pyridin-2-ylpiperazine-1-carbonyl)benzoic acid
PubChem CID82183749
Molecular FormulaC17H17N3O3
Molecular Weight311.34 g/mol
Exact Mass311.13
IUPAC Name3-(4-pyridin-2-ylpiperazine-1-carbonyl)benzoic acid
SMILESO=C(O)c1cccc(C(=O)N2CCN(c3ccccn3)CC2)c1
InChIInChI=1S/C17H17N3O3/c21-16(13-4-3-5-14(12-13)17(22)23)20-10-8-19(9-11-20)15-6-1-2-7-18-15/h1-7,12H,8-11H2,(H,22,23)
InChIKeySADRNZZUAHYZGF-UHFFFAOYSA-N
XLogP1.74
TPSA73.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(4-methylpiperazin-1-yl)-[3-(4-pyridin-2-ylpiperazine-1-carbonyl)phenyl]methanone
CID 109053532
N-cyclopropyl-3-(4-pyridin-2-ylpiperazine-1-carbonyl)benzamide
CID 109050733
[2-(azepan-1-yl)-4-pyridinyl]-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 109174556
(3-pyrazolidin-4-ylphenyl)-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 133108023
N-prop-2-enyl-3-(4-pyridin-2-ylpiperazine-1-carbonyl)benzamide
CID 109050927
(4-pyridin-2-ylpiperazin-1-yl)-[3-(1,3-thiazol-2-yl)phenyl]methanone
CID 110372125
(3,5-ditert-butyl-4-hydroxyphenyl)-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 112768640
(3-chloro-4-pyrrolidin-1-ylphenyl)-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 131917647
[2-(2,6-dimethylanilino)-4-pyridinyl]-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 109174568
3-[4-(3-chlorobenzoyl)piperazin-1-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one
CID 55572311
N-[4-(4-pyridin-2-ylpiperazine-1-carbonyl)phenyl]acetamide
CID 18166383
[3-(4-pyrimidin-2-ylpiperazine-1-carbonyl)phenyl]-pyrrolidin-1-ylmethanone
CID 109051678

Frequently Asked Questions

What is the IUPAC name of 3-(4-pyridin-2-ylpiperazine-1-carbonyl)benzoic acid?
The IUPAC name of 3-(4-pyridin-2-ylpiperazine-1-carbonyl)benzoic acid (CID 82183749) is 3-(4-pyridin-2-ylpiperazine-1-carbonyl)benzoic acid.
What is the SMILES notation for 3-(4-pyridin-2-ylpiperazine-1-carbonyl)benzoic acid?
The canonical SMILES for 3-(4-pyridin-2-ylpiperazine-1-carbonyl)benzoic acid is O=C(O)c1cccc(C(=O)N2CCN(c3ccccn3)CC2)c1.
What is the InChIKey of 3-(4-pyridin-2-ylpiperazine-1-carbonyl)benzoic acid?
The InChIKey is SADRNZZUAHYZGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O3/c21-16(13-4-3-5-14(12-13)17(22)23)20-10-8-19(9-11-20)15-6-1-2-7-18-15/h1-7,12H,8-11H2,(H,22,23).
What are the key properties of 3-(4-pyridin-2-ylpiperazine-1-carbonyl)benzoic acid?
3-(4-pyridin-2-ylpiperazine-1-carbonyl)benzoic acid has a molecular weight of 311.34 g/mol, XLogP of 1.74, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-pyridin-2-ylpiperazine-1-carbonyl)benzoic acid is sourced from PubChem (CID 82183749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).