(3E,5E)-3,5-dibenzylidene-1-[(1R)-1-phenylethyl]piperidin-4-one

C27H25NO — CID 46939165

IUPAC(3E,5E)-3,5-dibenzylidene-1-[(1R)-1-phenylethyl]piperidin-4-one
SMILESC[C@H](c1ccccc1)N1C/C(=C\c2ccccc2)C(=O)/C(=C/c2ccccc2)C1
InChIInChI=1S/C27H25NO/c1-21(24-15-9-4-10-16-24)28-19-25(17-22-11-5-2-6-12-22)27(29)26(20-28)18-23-13-7-3-8-14-23/h2-18,21H,19-20H2,1H3/b25-17+,26-18+/t21-/m1/s1
InChIKeyKHMHGYWGOMPSSX-FAGWJSQMSA-N
MW379.50 g/mol
LogP5.80
Rot. Bonds4

About (3E,5E)-3,5-dibenzylidene-1-[(1R)-1-phenylethyl]piperidin-4-one

(3E,5E)-3,5-dibenzylidene-1-[(1R)-1-phenylethyl]piperidin-4-one (PubChem CID 46939165) has the molecular formula C27H25NO and a molecular weight of 379.50 g/mol. Its IUPAC name is (3E,5E)-3,5-dibenzylidene-1-[(1R)-1-phenylethyl]piperidin-4-one.

Molecular Properties

Compound Name(3E,5E)-3,5-dibenzylidene-1-[(1R)-1-phenylethyl]piperidin-4-one
PubChem CID46939165
Molecular FormulaC27H25NO
Molecular Weight379.50 g/mol
Exact Mass379.19
IUPAC Name(3E,5E)-3,5-dibenzylidene-1-[(1R)-1-phenylethyl]piperidin-4-one
SMILESC[C@H](c1ccccc1)N1C/C(=C\c2ccccc2)C(=O)/C(=C/c2ccccc2)C1
InChIInChI=1S/C27H25NO/c1-21(24-15-9-4-10-16-24)28-19-25(17-22-11-5-2-6-12-22)27(29)26(20-28)18-23-13-7-3-8-14-23/h2-18,21H,19-20H2,1H3/b25-17+,26-18+/t21-/m1/s1
InChIKeyKHMHGYWGOMPSSX-FAGWJSQMSA-N
XLogP5.80
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.50
LogP ≤ 55.80
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-[(1R)-1-phenylethyl]piperidin-4-one?
The IUPAC name of (3E,5E)-3,5-dibenzylidene-1-[(1R)-1-phenylethyl]piperidin-4-one (CID 46939165) is (3E,5E)-3,5-dibenzylidene-1-[(1R)-1-phenylethyl]piperidin-4-one.
What is the SMILES notation for (3E,5E)-3,5-dibenzylidene-1-[(1R)-1-phenylethyl]piperidin-4-one?
The canonical SMILES for (3E,5E)-3,5-dibenzylidene-1-[(1R)-1-phenylethyl]piperidin-4-one is C[C@H](c1ccccc1)N1C/C(=C\c2ccccc2)C(=O)/C(=C/c2ccccc2)C1.
What is the InChIKey of (3E,5E)-3,5-dibenzylidene-1-[(1R)-1-phenylethyl]piperidin-4-one?
The InChIKey is KHMHGYWGOMPSSX-FAGWJSQMSA-N. The full InChI is InChI=1S/C27H25NO/c1-21(24-15-9-4-10-16-24)28-19-25(17-22-11-5-2-6-12-22)27(29)26(20-28)18-23-13-7-3-8-14-23/h2-18,21H,19-20H2,1H3/b25-17+,26-18+/t21-/m1/s1.
What are the key properties of (3E,5E)-3,5-dibenzylidene-1-[(1R)-1-phenylethyl]piperidin-4-one?
(3E,5E)-3,5-dibenzylidene-1-[(1R)-1-phenylethyl]piperidin-4-one has a molecular weight of 379.50 g/mol, XLogP of 5.80, 4 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-[(1R)-1-phenylethyl]piperidin-4-one is sourced from PubChem (CID 46939165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).