(E)-1-(3-phenylpiperazin-1-yl)but-2-en-1-one

C14H18N2O — CID 110478117

IUPAC(E)-1-(3-phenylpiperazin-1-yl)but-2-en-1-one
SMILESC/C=C/C(=O)N1CCNC(c2ccccc2)C1
InChIInChI=1S/C14H18N2O/c1-2-6-14(17)16-10-9-15-13(11-16)12-7-4-3-5-8-12/h2-8,13,15H,9-11H2,1H3/b6-2+
InChIKeyWHVYZOBNHSYJBO-QHHAFSJGSA-N
MW230.31 g/mol
LogP1.74
Rot. Bonds2

About (E)-1-(3-phenylpiperazin-1-yl)but-2-en-1-one

(E)-1-(3-phenylpiperazin-1-yl)but-2-en-1-one (PubChem CID 110478117) has the molecular formula C14H18N2O and a molecular weight of 230.31 g/mol. Its IUPAC name is (E)-1-(3-phenylpiperazin-1-yl)but-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(3-phenylpiperazin-1-yl)but-2-en-1-one
PubChem CID110478117
Molecular FormulaC14H18N2O
Molecular Weight230.31 g/mol
Exact Mass230.14
IUPAC Name(E)-1-(3-phenylpiperazin-1-yl)but-2-en-1-one
SMILESC/C=C/C(=O)N1CCNC(c2ccccc2)C1
InChIInChI=1S/C14H18N2O/c1-2-6-14(17)16-10-9-15-13(11-16)12-7-4-3-5-8-12/h2-8,13,15H,9-11H2,1H3/b6-2+
InChIKeyWHVYZOBNHSYJBO-QHHAFSJGSA-N
XLogP1.74
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.31
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (E)-1-(3-phenylpiperazin-1-yl)but-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)-1-(3-phenylpiperazin-1-yl)but-2-en-1-one?
The IUPAC name of (E)-1-(3-phenylpiperazin-1-yl)but-2-en-1-one (CID 110478117) is (E)-1-(3-phenylpiperazin-1-yl)but-2-en-1-one.
What is the SMILES notation for (E)-1-(3-phenylpiperazin-1-yl)but-2-en-1-one?
The canonical SMILES for (E)-1-(3-phenylpiperazin-1-yl)but-2-en-1-one is C/C=C/C(=O)N1CCNC(c2ccccc2)C1.
What is the InChIKey of (E)-1-(3-phenylpiperazin-1-yl)but-2-en-1-one?
The InChIKey is WHVYZOBNHSYJBO-QHHAFSJGSA-N. The full InChI is InChI=1S/C14H18N2O/c1-2-6-14(17)16-10-9-15-13(11-16)12-7-4-3-5-8-12/h2-8,13,15H,9-11H2,1H3/b6-2+.
What are the key properties of (E)-1-(3-phenylpiperazin-1-yl)but-2-en-1-one?
(E)-1-(3-phenylpiperazin-1-yl)but-2-en-1-one has a molecular weight of 230.31 g/mol, XLogP of 1.74, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(3-phenylpiperazin-1-yl)but-2-en-1-one is sourced from PubChem (CID 110478117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).