[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] (E)-3-phenylprop-2-enoate

C21H22N2O3 — CID 24686324

IUPAC[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] (E)-3-phenylprop-2-enoate
SMILESO=C(/C=C/c1ccccc1)OCC(=O)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C21H22N2O3/c24-20(17-26-21(25)12-11-18-7-3-1-4-8-18)23-15-13-22(14-16-23)19-9-5-2-6-10-19/h1-12H,13-17H2/b12-11+
InChIKeyYNNMHCYXRUMKBD-VAWYXSNFSA-N
MW350.42 g/mol
LogP2.59
Rot. Bonds5

About [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] (E)-3-phenylprop-2-enoate

[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] (E)-3-phenylprop-2-enoate (PubChem CID 24686324) has the molecular formula C21H22N2O3 and a molecular weight of 350.42 g/mol. Its IUPAC name is [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] (E)-3-phenylprop-2-enoate.

Molecular Properties

Compound Name[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] (E)-3-phenylprop-2-enoate
PubChem CID24686324
Molecular FormulaC21H22N2O3
Molecular Weight350.42 g/mol
Exact Mass350.16
IUPAC Name[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] (E)-3-phenylprop-2-enoate
SMILESO=C(/C=C/c1ccccc1)OCC(=O)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C21H22N2O3/c24-20(17-26-21(25)12-11-18-7-3-1-4-8-18)23-15-13-22(14-16-23)19-9-5-2-6-10-19/h1-12H,13-17H2/b12-11+
InChIKeyYNNMHCYXRUMKBD-VAWYXSNFSA-N
XLogP2.59
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] (E)-3-phenylprop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] (E)-3-phenylprop-2-enoate?
The IUPAC name of [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] (E)-3-phenylprop-2-enoate (CID 24686324) is [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] (E)-3-phenylprop-2-enoate.
What is the SMILES notation for [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] (E)-3-phenylprop-2-enoate?
The canonical SMILES for [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] (E)-3-phenylprop-2-enoate is O=C(/C=C/c1ccccc1)OCC(=O)N1CCN(c2ccccc2)CC1.
What is the InChIKey of [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] (E)-3-phenylprop-2-enoate?
The InChIKey is YNNMHCYXRUMKBD-VAWYXSNFSA-N. The full InChI is InChI=1S/C21H22N2O3/c24-20(17-26-21(25)12-11-18-7-3-1-4-8-18)23-15-13-22(14-16-23)19-9-5-2-6-10-19/h1-12H,13-17H2/b12-11+.
What are the key properties of [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] (E)-3-phenylprop-2-enoate?
[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] (E)-3-phenylprop-2-enoate has a molecular weight of 350.42 g/mol, XLogP of 2.59, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] (E)-3-phenylprop-2-enoate is sourced from PubChem (CID 24686324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).