(3E,5E)-3,5-dibenzylidene-1-methylpiperidin-4-one

C20H19NO — CID 5386934

IUPAC(3E,5E)-3,5-dibenzylidene-1-methylpiperidin-4-one
SMILESCN1C/C(=C\c2ccccc2)C(=O)/C(=C/c2ccccc2)C1
InChIInChI=1S/C20H19NO/c1-21-14-18(12-16-8-4-2-5-9-16)20(22)19(15-21)13-17-10-6-3-7-11-17/h2-13H,14-15H2,1H3/b18-12+,19-13+
InChIKeyGHSYIDDDJZZVKM-KLCVKJMQSA-N
MW289.38 g/mol
LogP3.67
Rot. Bonds2

About (3E,5E)-3,5-dibenzylidene-1-methylpiperidin-4-one

(3E,5E)-3,5-dibenzylidene-1-methylpiperidin-4-one (PubChem CID 5386934) has the molecular formula C20H19NO and a molecular weight of 289.38 g/mol. Its IUPAC name is (3E,5E)-3,5-dibenzylidene-1-methylpiperidin-4-one.

Molecular Properties

Compound Name(3E,5E)-3,5-dibenzylidene-1-methylpiperidin-4-one
PubChem CID5386934
Molecular FormulaC20H19NO
Molecular Weight289.38 g/mol
Exact Mass289.15
IUPAC Name(3E,5E)-3,5-dibenzylidene-1-methylpiperidin-4-one
SMILESCN1C/C(=C\c2ccccc2)C(=O)/C(=C/c2ccccc2)C1
InChIInChI=1S/C20H19NO/c1-21-14-18(12-16-8-4-2-5-9-16)20(22)19(15-21)13-17-10-6-3-7-11-17/h2-13H,14-15H2,1H3/b18-12+,19-13+
InChIKeyGHSYIDDDJZZVKM-KLCVKJMQSA-N
XLogP3.67
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-methylpiperidin-4-one?
The IUPAC name of (3E,5E)-3,5-dibenzylidene-1-methylpiperidin-4-one (CID 5386934) is (3E,5E)-3,5-dibenzylidene-1-methylpiperidin-4-one.
What is the SMILES notation for (3E,5E)-3,5-dibenzylidene-1-methylpiperidin-4-one?
The canonical SMILES for (3E,5E)-3,5-dibenzylidene-1-methylpiperidin-4-one is CN1C/C(=C\c2ccccc2)C(=O)/C(=C/c2ccccc2)C1.
What is the InChIKey of (3E,5E)-3,5-dibenzylidene-1-methylpiperidin-4-one?
The InChIKey is GHSYIDDDJZZVKM-KLCVKJMQSA-N. The full InChI is InChI=1S/C20H19NO/c1-21-14-18(12-16-8-4-2-5-9-16)20(22)19(15-21)13-17-10-6-3-7-11-17/h2-13H,14-15H2,1H3/b18-12+,19-13+.
What are the key properties of (3E,5E)-3,5-dibenzylidene-1-methylpiperidin-4-one?
(3E,5E)-3,5-dibenzylidene-1-methylpiperidin-4-one has a molecular weight of 289.38 g/mol, XLogP of 3.67, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5E)-3,5-dibenzylidene-1-methylpiperidin-4-one is sourced from PubChem (CID 5386934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).