[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] pyridine-4-carboxylate

C18H19N3O3 — CID 4782638

IUPAC[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] pyridine-4-carboxylate
SMILESO=C(OCC(=O)N1CCN(c2ccccc2)CC1)c1ccncc1
InChIInChI=1S/C18H19N3O3/c22-17(14-24-18(23)15-6-8-19-9-7-15)21-12-10-20(11-13-21)16-4-2-1-3-5-16/h1-9H,10-14H2
InChIKeyKOWQPVLLNNIVFR-UHFFFAOYSA-N
MW325.37 g/mol
LogP1.59
Rot. Bonds4

About [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] pyridine-4-carboxylate

[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] pyridine-4-carboxylate (PubChem CID 4782638) has the molecular formula C18H19N3O3 and a molecular weight of 325.37 g/mol. Its IUPAC name is [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] pyridine-4-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] pyridine-4-carboxylate
PubChem CID4782638
Molecular FormulaC18H19N3O3
Molecular Weight325.37 g/mol
Exact Mass325.14
IUPAC Name[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] pyridine-4-carboxylate
SMILESO=C(OCC(=O)N1CCN(c2ccccc2)CC1)c1ccncc1
InChIInChI=1S/C18H19N3O3/c22-17(14-24-18(23)15-6-8-19-9-7-15)21-12-10-20(11-13-21)16-4-2-1-3-5-16/h1-9H,10-14H2
InChIKeyKOWQPVLLNNIVFR-UHFFFAOYSA-N
XLogP1.59
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.37
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] pyridine-4-carboxylate?
The IUPAC name of [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] pyridine-4-carboxylate (CID 4782638) is [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] pyridine-4-carboxylate.
What is the SMILES notation for [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] pyridine-4-carboxylate?
The canonical SMILES for [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] pyridine-4-carboxylate is O=C(OCC(=O)N1CCN(c2ccccc2)CC1)c1ccncc1.
What is the InChIKey of [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] pyridine-4-carboxylate?
The InChIKey is KOWQPVLLNNIVFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O3/c22-17(14-24-18(23)15-6-8-19-9-7-15)21-12-10-20(11-13-21)16-4-2-1-3-5-16/h1-9H,10-14H2.
What are the key properties of [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] pyridine-4-carboxylate?
[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] pyridine-4-carboxylate has a molecular weight of 325.37 g/mol, XLogP of 1.59, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] pyridine-4-carboxylate is sourced from PubChem (CID 4782638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).