(3E,5E)-3,5-dibenzylidene-1-(3-morpholin-4-ylpropanoyl)piperidin-4-one

C26H28N2O3 — CID 5388501

IUPAC(3E,5E)-3,5-dibenzylidene-1-(3-morpholin-4-ylpropanoyl)piperidin-4-one
SMILESO=C1/C(=C/c2ccccc2)CN(C(=O)CCN2CCOCC2)C/C1=C\c1ccccc1
InChIInChI=1S/C26H28N2O3/c29-25(11-12-27-13-15-31-16-14-27)28-19-23(17-21-7-3-1-4-8-21)26(30)24(20-28)18-22-9-5-2-6-10-22/h1-10,17-18H,11-16,19-20H2/b23-17+,24-18+
InChIKeyPNVOOWKMZIZKOG-GJHDBBOXSA-N
MW416.52 g/mol
LogP3.29
Rot. Bonds5

About (3E,5E)-3,5-dibenzylidene-1-(3-morpholin-4-ylpropanoyl)piperidin-4-one

(3E,5E)-3,5-dibenzylidene-1-(3-morpholin-4-ylpropanoyl)piperidin-4-one (PubChem CID 5388501) has the molecular formula C26H28N2O3 and a molecular weight of 416.52 g/mol. Its IUPAC name is (3E,5E)-3,5-dibenzylidene-1-(3-morpholin-4-ylpropanoyl)piperidin-4-one.

Molecular Properties

Compound Name(3E,5E)-3,5-dibenzylidene-1-(3-morpholin-4-ylpropanoyl)piperidin-4-one
PubChem CID5388501
Molecular FormulaC26H28N2O3
Molecular Weight416.52 g/mol
Exact Mass416.21
IUPAC Name(3E,5E)-3,5-dibenzylidene-1-(3-morpholin-4-ylpropanoyl)piperidin-4-one
SMILESO=C1/C(=C/c2ccccc2)CN(C(=O)CCN2CCOCC2)C/C1=C\c1ccccc1
InChIInChI=1S/C26H28N2O3/c29-25(11-12-27-13-15-31-16-14-27)28-19-23(17-21-7-3-1-4-8-21)26(30)24(20-28)18-22-9-5-2-6-10-22/h1-10,17-18H,11-16,19-20H2/b23-17+,24-18+
InChIKeyPNVOOWKMZIZKOG-GJHDBBOXSA-N
XLogP3.29
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.52
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_ene_A(57)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3E,5E)-3,5-dibenzylidene-1-(3-morpholin-4-ylpropanoyl)piperidin-4-one?
The IUPAC name of (3E,5E)-3,5-dibenzylidene-1-(3-morpholin-4-ylpropanoyl)piperidin-4-one (CID 5388501) is (3E,5E)-3,5-dibenzylidene-1-(3-morpholin-4-ylpropanoyl)piperidin-4-one.
What is the SMILES notation for (3E,5E)-3,5-dibenzylidene-1-(3-morpholin-4-ylpropanoyl)piperidin-4-one?
The canonical SMILES for (3E,5E)-3,5-dibenzylidene-1-(3-morpholin-4-ylpropanoyl)piperidin-4-one is O=C1/C(=C/c2ccccc2)CN(C(=O)CCN2CCOCC2)C/C1=C\c1ccccc1.
What is the InChIKey of (3E,5E)-3,5-dibenzylidene-1-(3-morpholin-4-ylpropanoyl)piperidin-4-one?
The InChIKey is PNVOOWKMZIZKOG-GJHDBBOXSA-N. The full InChI is InChI=1S/C26H28N2O3/c29-25(11-12-27-13-15-31-16-14-27)28-19-23(17-21-7-3-1-4-8-21)26(30)24(20-28)18-22-9-5-2-6-10-22/h1-10,17-18H,11-16,19-20H2/b23-17+,24-18+.
What are the key properties of (3E,5E)-3,5-dibenzylidene-1-(3-morpholin-4-ylpropanoyl)piperidin-4-one?
(3E,5E)-3,5-dibenzylidene-1-(3-morpholin-4-ylpropanoyl)piperidin-4-one has a molecular weight of 416.52 g/mol, XLogP of 3.29, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5E)-3,5-dibenzylidene-1-(3-morpholin-4-ylpropanoyl)piperidin-4-one is sourced from PubChem (CID 5388501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).