(E)-3-(4-propoxyphenyl)-1-(4-pyridin-2-ylpiperazin-1-yl)prop-2-en-1-one

C21H25N3O2 — CID 6152978

IUPAC(E)-3-(4-propoxyphenyl)-1-(4-pyridin-2-ylpiperazin-1-yl)prop-2-en-1-one
SMILESCCCOc1ccc(/C=C/C(=O)N2CCN(c3ccccn3)CC2)cc1
InChIInChI=1S/C21H25N3O2/c1-2-17-26-19-9-6-18(7-10-19)8-11-21(25)24-15-13-23(14-16-24)20-5-3-4-12-22-20/h3-12H,2,13-17H2,1H3/b11-8+
InChIKeyOTYBALBMWDOTCJ-DHZHZOJOSA-N
MW351.45 g/mol
LogP3.23
Rot. Bonds6

About (E)-3-(4-propoxyphenyl)-1-(4-pyridin-2-ylpiperazin-1-yl)prop-2-en-1-one

(E)-3-(4-propoxyphenyl)-1-(4-pyridin-2-ylpiperazin-1-yl)prop-2-en-1-one (PubChem CID 6152978) has the molecular formula C21H25N3O2 and a molecular weight of 351.45 g/mol. Its IUPAC name is (E)-3-(4-propoxyphenyl)-1-(4-pyridin-2-ylpiperazin-1-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(4-propoxyphenyl)-1-(4-pyridin-2-ylpiperazin-1-yl)prop-2-en-1-one
PubChem CID6152978
Molecular FormulaC21H25N3O2
Molecular Weight351.45 g/mol
Exact Mass351.19
IUPAC Name(E)-3-(4-propoxyphenyl)-1-(4-pyridin-2-ylpiperazin-1-yl)prop-2-en-1-one
SMILESCCCOc1ccc(/C=C/C(=O)N2CCN(c3ccccn3)CC2)cc1
InChIInChI=1S/C21H25N3O2/c1-2-17-26-19-9-6-18(7-10-19)8-11-21(25)24-15-13-23(14-16-24)20-5-3-4-12-22-20/h3-12H,2,13-17H2,1H3/b11-8+
InChIKeyOTYBALBMWDOTCJ-DHZHZOJOSA-N
XLogP3.23
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (E)-3-(4-propoxyphenyl)-1-(4-pyridin-2-ylpiperazin-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-propoxyphenyl)-1-(4-pyridin-2-ylpiperazin-1-yl)prop-2-en-1-one?
The IUPAC name of (E)-3-(4-propoxyphenyl)-1-(4-pyridin-2-ylpiperazin-1-yl)prop-2-en-1-one (CID 6152978) is (E)-3-(4-propoxyphenyl)-1-(4-pyridin-2-ylpiperazin-1-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(4-propoxyphenyl)-1-(4-pyridin-2-ylpiperazin-1-yl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(4-propoxyphenyl)-1-(4-pyridin-2-ylpiperazin-1-yl)prop-2-en-1-one is CCCOc1ccc(/C=C/C(=O)N2CCN(c3ccccn3)CC2)cc1.
What is the InChIKey of (E)-3-(4-propoxyphenyl)-1-(4-pyridin-2-ylpiperazin-1-yl)prop-2-en-1-one?
The InChIKey is OTYBALBMWDOTCJ-DHZHZOJOSA-N. The full InChI is InChI=1S/C21H25N3O2/c1-2-17-26-19-9-6-18(7-10-19)8-11-21(25)24-15-13-23(14-16-24)20-5-3-4-12-22-20/h3-12H,2,13-17H2,1H3/b11-8+.
What are the key properties of (E)-3-(4-propoxyphenyl)-1-(4-pyridin-2-ylpiperazin-1-yl)prop-2-en-1-one?
(E)-3-(4-propoxyphenyl)-1-(4-pyridin-2-ylpiperazin-1-yl)prop-2-en-1-one has a molecular weight of 351.45 g/mol, XLogP of 3.23, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-propoxyphenyl)-1-(4-pyridin-2-ylpiperazin-1-yl)prop-2-en-1-one is sourced from PubChem (CID 6152978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).