3,5-dibenzylidene-1-butylpiperidin-4-one

C23H25NO — CID 54431976

IUPAC3,5-dibenzylidene-1-butylpiperidin-4-one
SMILESCCCCN1CC(=Cc2ccccc2)C(=O)C(=Cc2ccccc2)C1
InChIInChI=1S/C23H25NO/c1-2-3-14-24-17-21(15-19-10-6-4-7-11-19)23(25)22(18-24)16-20-12-8-5-9-13-20/h4-13,15-16H,2-3,14,17-18H2,1H3
InChIKeyWICGUJLDVCVTAU-UHFFFAOYSA-N
MW331.46 g/mol
LogP4.84
Rot. Bonds5

About 3,5-dibenzylidene-1-butylpiperidin-4-one

3,5-dibenzylidene-1-butylpiperidin-4-one (PubChem CID 54431976) has the molecular formula C23H25NO and a molecular weight of 331.46 g/mol. Its IUPAC name is 3,5-dibenzylidene-1-butylpiperidin-4-one.

Molecular Properties

Compound Name3,5-dibenzylidene-1-butylpiperidin-4-one
PubChem CID54431976
Molecular FormulaC23H25NO
Molecular Weight331.46 g/mol
Exact Mass331.19
IUPAC Name3,5-dibenzylidene-1-butylpiperidin-4-one
SMILESCCCCN1CC(=Cc2ccccc2)C(=O)C(=Cc2ccccc2)C1
InChIInChI=1S/C23H25NO/c1-2-3-14-24-17-21(15-19-10-6-4-7-11-19)23(25)22(18-24)16-20-12-8-5-9-13-20/h4-13,15-16H,2-3,14,17-18H2,1H3
InChIKeyWICGUJLDVCVTAU-UHFFFAOYSA-N
XLogP4.84
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.46
LogP ≤ 54.84
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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Related Compounds

1-Benzyl-4-piperidone
CID 19220
EF-24
CID 9885748
N-Phenethyl-4-piperidinone
CID 96437
Nsc632839
CID 5351362
3-[Methyl(3-oxo-3-phenylpropyl)amino]-1-phenylpropan-1-one
CID 408365
1-Benzyl-3-methyl-4-piperidone
CID 560965
(3E,5E)-3,5-bis[(4-chlorophenyl)methylidene]-1-methylpiperidin-4-one
CID 1892847
(3E,5E)-3,5-bis[(2-fluorophenyl)methylidene]-1-methylpiperidin-4-one
CID 2327494
3,5-Bis(flurobenzylidene)piperidin-4-one
CID 5469267
Piperidine, 1-(1-oxo-3-phenyl-2-propenyl)-
CID 223147
Lobelanine
CID 442647
(E)-3-Phenyl-1-Piperidin-1-Ylprop-2-En-1-One
CID 764160

Frequently Asked Questions

What is the IUPAC name of 3,5-dibenzylidene-1-butylpiperidin-4-one?
The IUPAC name of 3,5-dibenzylidene-1-butylpiperidin-4-one (CID 54431976) is 3,5-dibenzylidene-1-butylpiperidin-4-one.
What is the SMILES notation for 3,5-dibenzylidene-1-butylpiperidin-4-one?
The canonical SMILES for 3,5-dibenzylidene-1-butylpiperidin-4-one is CCCCN1CC(=Cc2ccccc2)C(=O)C(=Cc2ccccc2)C1.
What is the InChIKey of 3,5-dibenzylidene-1-butylpiperidin-4-one?
The InChIKey is WICGUJLDVCVTAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25NO/c1-2-3-14-24-17-21(15-19-10-6-4-7-11-19)23(25)22(18-24)16-20-12-8-5-9-13-20/h4-13,15-16H,2-3,14,17-18H2,1H3.
What are the key properties of 3,5-dibenzylidene-1-butylpiperidin-4-one?
3,5-dibenzylidene-1-butylpiperidin-4-one has a molecular weight of 331.46 g/mol, XLogP of 4.84, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dibenzylidene-1-butylpiperidin-4-one is sourced from PubChem (CID 54431976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).