(E)-1-(4-pyridin-2-ylpiperazin-1-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one

C21H25N3O4 — CID 6445118

IUPAC(E)-1-(4-pyridin-2-ylpiperazin-1-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
SMILESCOc1cc(/C=C/C(=O)N2CCN(c3ccccn3)CC2)cc(OC)c1OC
InChIInChI=1S/C21H25N3O4/c1-26-17-14-16(15-18(27-2)21(17)28-3)7-8-20(25)24-12-10-23(11-13-24)19-6-4-5-9-22-19/h4-9,14-15H,10-13H2,1-3H3/b8-7+
InChIKeyCNUQZRKZVDZZNO-BQYQJAHWSA-N
MW383.45 g/mol
LogP2.47
Rot. Bonds6

About (E)-1-(4-pyridin-2-ylpiperazin-1-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one

(E)-1-(4-pyridin-2-ylpiperazin-1-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one (PubChem CID 6445118) has the molecular formula C21H25N3O4 and a molecular weight of 383.45 g/mol. Its IUPAC name is (E)-1-(4-pyridin-2-ylpiperazin-1-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(4-pyridin-2-ylpiperazin-1-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
PubChem CID6445118
Molecular FormulaC21H25N3O4
Molecular Weight383.45 g/mol
Exact Mass383.18
IUPAC Name(E)-1-(4-pyridin-2-ylpiperazin-1-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
SMILESCOc1cc(/C=C/C(=O)N2CCN(c3ccccn3)CC2)cc(OC)c1OC
InChIInChI=1S/C21H25N3O4/c1-26-17-14-16(15-18(27-2)21(17)28-3)7-8-20(25)24-12-10-23(11-13-24)19-6-4-5-9-22-19/h4-9,14-15H,10-13H2,1-3H3/b8-7+
InChIKeyCNUQZRKZVDZZNO-BQYQJAHWSA-N
XLogP2.47
TPSA64.13 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.45
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (E)-1-(4-pyridin-2-ylpiperazin-1-yl)-3-(3,4,5-trimethoxyphenyl)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)-1-(4-pyridin-2-ylpiperazin-1-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-(4-pyridin-2-ylpiperazin-1-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one (CID 6445118) is (E)-1-(4-pyridin-2-ylpiperazin-1-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(4-pyridin-2-ylpiperazin-1-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(4-pyridin-2-ylpiperazin-1-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one is COc1cc(/C=C/C(=O)N2CCN(c3ccccn3)CC2)cc(OC)c1OC.
What is the InChIKey of (E)-1-(4-pyridin-2-ylpiperazin-1-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one?
The InChIKey is CNUQZRKZVDZZNO-BQYQJAHWSA-N. The full InChI is InChI=1S/C21H25N3O4/c1-26-17-14-16(15-18(27-2)21(17)28-3)7-8-20(25)24-12-10-23(11-13-24)19-6-4-5-9-22-19/h4-9,14-15H,10-13H2,1-3H3/b8-7+.
What are the key properties of (E)-1-(4-pyridin-2-ylpiperazin-1-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one?
(E)-1-(4-pyridin-2-ylpiperazin-1-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one has a molecular weight of 383.45 g/mol, XLogP of 2.47, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-pyridin-2-ylpiperazin-1-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 6445118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).