(E)-3-(4-chlorophenyl)-2-methyl-1-(4-phenylpiperazin-1-yl)prop-2-en-1-one

C20H21ClN2O — CID 6109138

IUPAC(E)-3-(4-chlorophenyl)-2-methyl-1-(4-phenylpiperazin-1-yl)prop-2-en-1-one
SMILESC/C(=C\c1ccc(Cl)cc1)C(=O)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C20H21ClN2O/c1-16(15-17-7-9-18(21)10-8-17)20(24)23-13-11-22(12-14-23)19-5-3-2-4-6-19/h2-10,15H,11-14H2,1H3/b16-15+
InChIKeyJPUQDHZKXOAANG-FOCLMDBBSA-N
MW340.85 g/mol
LogP4.09
Rot. Bonds3

About (E)-3-(4-chlorophenyl)-2-methyl-1-(4-phenylpiperazin-1-yl)prop-2-en-1-one

(E)-3-(4-chlorophenyl)-2-methyl-1-(4-phenylpiperazin-1-yl)prop-2-en-1-one (PubChem CID 6109138) has the molecular formula C20H21ClN2O and a molecular weight of 340.85 g/mol. Its IUPAC name is (E)-3-(4-chlorophenyl)-2-methyl-1-(4-phenylpiperazin-1-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(4-chlorophenyl)-2-methyl-1-(4-phenylpiperazin-1-yl)prop-2-en-1-one
PubChem CID6109138
Molecular FormulaC20H21ClN2O
Molecular Weight340.85 g/mol
Exact Mass340.13
IUPAC Name(E)-3-(4-chlorophenyl)-2-methyl-1-(4-phenylpiperazin-1-yl)prop-2-en-1-one
SMILESC/C(=C\c1ccc(Cl)cc1)C(=O)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C20H21ClN2O/c1-16(15-17-7-9-18(21)10-8-17)20(24)23-13-11-22(12-14-23)19-5-3-2-4-6-19/h2-10,15H,11-14H2,1H3/b16-15+
InChIKeyJPUQDHZKXOAANG-FOCLMDBBSA-N
XLogP4.09
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.85
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (E)-3-(4-chlorophenyl)-2-methyl-1-(4-phenylpiperazin-1-yl)prop-2-en-1-one 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 (E)-3-(4-chlorophenyl)-2-methyl-1-(4-phenylpiperazin-1-yl)prop-2-en-1-one?
The IUPAC name of (E)-3-(4-chlorophenyl)-2-methyl-1-(4-phenylpiperazin-1-yl)prop-2-en-1-one (CID 6109138) is (E)-3-(4-chlorophenyl)-2-methyl-1-(4-phenylpiperazin-1-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(4-chlorophenyl)-2-methyl-1-(4-phenylpiperazin-1-yl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(4-chlorophenyl)-2-methyl-1-(4-phenylpiperazin-1-yl)prop-2-en-1-one is C/C(=C\c1ccc(Cl)cc1)C(=O)N1CCN(c2ccccc2)CC1.
What is the InChIKey of (E)-3-(4-chlorophenyl)-2-methyl-1-(4-phenylpiperazin-1-yl)prop-2-en-1-one?
The InChIKey is JPUQDHZKXOAANG-FOCLMDBBSA-N. The full InChI is InChI=1S/C20H21ClN2O/c1-16(15-17-7-9-18(21)10-8-17)20(24)23-13-11-22(12-14-23)19-5-3-2-4-6-19/h2-10,15H,11-14H2,1H3/b16-15+.
What are the key properties of (E)-3-(4-chlorophenyl)-2-methyl-1-(4-phenylpiperazin-1-yl)prop-2-en-1-one?
(E)-3-(4-chlorophenyl)-2-methyl-1-(4-phenylpiperazin-1-yl)prop-2-en-1-one has a molecular weight of 340.85 g/mol, XLogP of 4.09, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-chlorophenyl)-2-methyl-1-(4-phenylpiperazin-1-yl)prop-2-en-1-one is sourced from PubChem (CID 6109138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).