(E)-3-phenyl-1-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]prop-2-en-1-one

C22H22N2O2 — CID 827623

IUPAC(E)-3-phenyl-1-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]prop-2-en-1-one
SMILESO=C(/C=C/c1ccccc1)N1CCN(C(=O)/C=C/c2ccccc2)CC1
InChIInChI=1S/C22H22N2O2/c25-21(13-11-19-7-3-1-4-8-19)23-15-17-24(18-16-23)22(26)14-12-20-9-5-2-6-10-20/h1-14H,15-18H2/b13-11+,14-12+
InChIKeyOQJXEYFQINJMMS-PHEQNACWSA-N
MW346.43 g/mol
LogP3.08
Rot. Bonds4

About (E)-3-phenyl-1-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]prop-2-en-1-one

(E)-3-phenyl-1-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 827623) has the molecular formula C22H22N2O2 and a molecular weight of 346.43 g/mol. Its IUPAC name is (E)-3-phenyl-1-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-phenyl-1-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]prop-2-en-1-one
PubChem CID827623
Molecular FormulaC22H22N2O2
Molecular Weight346.43 g/mol
Exact Mass346.17
IUPAC Name(E)-3-phenyl-1-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]prop-2-en-1-one
SMILESO=C(/C=C/c1ccccc1)N1CCN(C(=O)/C=C/c2ccccc2)CC1
InChIInChI=1S/C22H22N2O2/c25-21(13-11-19-7-3-1-4-8-19)23-15-17-24(18-16-23)22(26)14-12-20-9-5-2-6-10-20/h1-14H,15-18H2/b13-11+,14-12+
InChIKeyOQJXEYFQINJMMS-PHEQNACWSA-N
XLogP3.08
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-phenyl-1-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-phenyl-1-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]prop-2-en-1-one (CID 827623) is (E)-3-phenyl-1-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-phenyl-1-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-phenyl-1-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]prop-2-en-1-one is O=C(/C=C/c1ccccc1)N1CCN(C(=O)/C=C/c2ccccc2)CC1.
What is the InChIKey of (E)-3-phenyl-1-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]prop-2-en-1-one?
The InChIKey is OQJXEYFQINJMMS-PHEQNACWSA-N. The full InChI is InChI=1S/C22H22N2O2/c25-21(13-11-19-7-3-1-4-8-19)23-15-17-24(18-16-23)22(26)14-12-20-9-5-2-6-10-20/h1-14H,15-18H2/b13-11+,14-12+.
What are the key properties of (E)-3-phenyl-1-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]prop-2-en-1-one?
(E)-3-phenyl-1-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 346.43 g/mol, XLogP of 3.08, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-phenyl-1-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 827623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).