3,5-dibenzylidene-1-(2-phenylethyl)piperidin-4-one

C27H25NO — CID 54220002

IUPAC3,5-dibenzylidene-1-(2-phenylethyl)piperidin-4-one
SMILESO=C1C(=Cc2ccccc2)CN(CCc2ccccc2)CC1=Cc1ccccc1
InChIInChI=1S/C27H25NO/c29-27-25(18-23-12-6-2-7-13-23)20-28(17-16-22-10-4-1-5-11-22)21-26(27)19-24-14-8-3-9-15-24/h1-15,18-19H,16-17,20-21H2
InChIKeyQBXIMTYTSCADIW-UHFFFAOYSA-N
MW379.50 g/mol
LogP5.28
Rot. Bonds5

About 3,5-dibenzylidene-1-(2-phenylethyl)piperidin-4-one

3,5-dibenzylidene-1-(2-phenylethyl)piperidin-4-one (PubChem CID 54220002) has the molecular formula C27H25NO and a molecular weight of 379.50 g/mol. Its IUPAC name is 3,5-dibenzylidene-1-(2-phenylethyl)piperidin-4-one.

Molecular Properties

Compound Name3,5-dibenzylidene-1-(2-phenylethyl)piperidin-4-one
PubChem CID54220002
Molecular FormulaC27H25NO
Molecular Weight379.50 g/mol
Exact Mass379.19
IUPAC Name3,5-dibenzylidene-1-(2-phenylethyl)piperidin-4-one
SMILESO=C1C(=Cc2ccccc2)CN(CCc2ccccc2)CC1=Cc1ccccc1
InChIInChI=1S/C27H25NO/c29-27-25(18-23-12-6-2-7-13-23)20-28(17-16-22-10-4-1-5-11-22)21-26(27)19-24-14-8-3-9-15-24/h1-15,18-19H,16-17,20-21H2
InChIKeyQBXIMTYTSCADIW-UHFFFAOYSA-N
XLogP5.28
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.50
LogP ≤ 55.28
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

(3Z,5E)-3,5-bis[(3-bromophenyl)methylidene]-1-(2-phenylethyl)piperidin-4-one
CID 139486645
3,5-dibenzylidene-1-butylpiperidin-4-one
CID 54431976
(3Z,5E)-3,5-dibenzylidene-1-methylpiperidin-4-one
CID 6374106
(3E,5E)-1-benzyl-3,5-bis[(4-chlorophenyl)methylidene]piperidin-4-one
CID 6265878
1-benzyl-3,5-dibenzylidenepiperidin-4-one;N-ethylethanamine
CID 67689630
1-benzyl-3,5-bis[(4-methylphenyl)methylidene]piperidin-4-one
CID 3586048
(3Z,5Z)-1-benzyl-3,5-bis[(4-methoxyphenyl)methylidene]piperidin-4-one
CID 6966481
1-benzyl-3,5-bis[[4-(dimethylamino)phenyl]methylidene]piperidin-4-one
CID 54125661
(3E,5E)-1-benzyl-3,5-bis[(4-propan-2-ylphenyl)methylidene]piperidin-4-one
CID 2132450
(3Z,5E)-1-methyl-3,5-bis[(4-propylphenyl)methylidene]piperidin-4-one
CID 134096308
4-[[1-benzyl-5-[[4-(methylcarbamoyl)phenyl]methylidene]-4-oxopiperidin-3-ylidene]methyl]-N-methylbenzamide
CID 76860121
(3Z,5Z)-1-acetyl-3,5-dibenzylidenepiperidin-4-one
CID 92525029

Frequently Asked Questions

What is the IUPAC name of 3,5-dibenzylidene-1-(2-phenylethyl)piperidin-4-one?
The IUPAC name of 3,5-dibenzylidene-1-(2-phenylethyl)piperidin-4-one (CID 54220002) is 3,5-dibenzylidene-1-(2-phenylethyl)piperidin-4-one.
What is the SMILES notation for 3,5-dibenzylidene-1-(2-phenylethyl)piperidin-4-one?
The canonical SMILES for 3,5-dibenzylidene-1-(2-phenylethyl)piperidin-4-one is O=C1C(=Cc2ccccc2)CN(CCc2ccccc2)CC1=Cc1ccccc1.
What is the InChIKey of 3,5-dibenzylidene-1-(2-phenylethyl)piperidin-4-one?
The InChIKey is QBXIMTYTSCADIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25NO/c29-27-25(18-23-12-6-2-7-13-23)20-28(17-16-22-10-4-1-5-11-22)21-26(27)19-24-14-8-3-9-15-24/h1-15,18-19H,16-17,20-21H2.
What are the key properties of 3,5-dibenzylidene-1-(2-phenylethyl)piperidin-4-one?
3,5-dibenzylidene-1-(2-phenylethyl)piperidin-4-one has a molecular weight of 379.50 g/mol, XLogP of 5.28, 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-(2-phenylethyl)piperidin-4-one is sourced from PubChem (CID 54220002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).