1-benzyl-3,5-bis[(4-methylphenyl)methylidene]piperidin-4-one

C28H27NO — CID 3586048

IUPAC1-benzyl-3,5-bis[(4-methylphenyl)methylidene]piperidin-4-one
SMILESCc1ccc(C=C2CN(Cc3ccccc3)CC(=Cc3ccc(C)cc3)C2=O)cc1
InChIInChI=1S/C28H27NO/c1-21-8-12-23(13-9-21)16-26-19-29(18-25-6-4-3-5-7-25)20-27(28(26)30)17-24-14-10-22(2)11-15-24/h3-17H,18-20H2,1-2H3
InChIKeyUDIPMSFRHNKZCS-UHFFFAOYSA-N
MW393.53 g/mol
LogP5.86
Rot. Bonds4

About 1-benzyl-3,5-bis[(4-methylphenyl)methylidene]piperidin-4-one

1-benzyl-3,5-bis[(4-methylphenyl)methylidene]piperidin-4-one (PubChem CID 3586048) has the molecular formula C28H27NO and a molecular weight of 393.53 g/mol. Its IUPAC name is 1-benzyl-3,5-bis[(4-methylphenyl)methylidene]piperidin-4-one.

Molecular Properties

Compound Name1-benzyl-3,5-bis[(4-methylphenyl)methylidene]piperidin-4-one
PubChem CID3586048
Molecular FormulaC28H27NO
Molecular Weight393.53 g/mol
Exact Mass393.21
IUPAC Name1-benzyl-3,5-bis[(4-methylphenyl)methylidene]piperidin-4-one
SMILESCc1ccc(C=C2CN(Cc3ccccc3)CC(=Cc3ccc(C)cc3)C2=O)cc1
InChIInChI=1S/C28H27NO/c1-21-8-12-23(13-9-21)16-26-19-29(18-25-6-4-3-5-7-25)20-27(28(26)30)17-24-14-10-22(2)11-15-24/h3-17H,18-20H2,1-2H3
InChIKeyUDIPMSFRHNKZCS-UHFFFAOYSA-N
XLogP5.86
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.53
LogP ≤ 55.86
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

(3E,5E)-1-benzyl-3,5-bis[(4-chlorophenyl)methylidene]piperidin-4-one
CID 6265878
(3Z,5Z)-1-benzyl-3,5-bis[(4-methoxyphenyl)methylidene]piperidin-4-one
CID 6966481
(3E,5E)-1-benzyl-3,5-bis[(4-propan-2-ylphenyl)methylidene]piperidin-4-one
CID 2132450
1-benzyl-3,5-bis[[4-(dimethylamino)phenyl]methylidene]piperidin-4-one
CID 54125661
1-benzyl-3,5-dibenzylidenepiperidin-4-one;N-ethylethanamine
CID 67689630
4-[[1-benzyl-5-[[4-(methylcarbamoyl)phenyl]methylidene]-4-oxopiperidin-3-ylidene]methyl]-N-methylbenzamide
CID 76860121
(3E)-1-benzyl-3,5-bis[(5-methylfuran-2-yl)methylidene]piperidin-4-one
CID 1036469
(3Z,5E)-1-benzyl-3,5-bis[(3-bromo-4-hydroxyphenyl)methylidene]piperidin-4-one;hydrochloride
CID 172897948
1-benzyl-3,5-bis[(3-bromo-4-hydroxyphenyl)methylidene]piperidin-4-one;hydrochloride
CID 138115119
(3E,5E)-1-benzyl-3,5-bis[(3-ethoxy-4-hydroxyphenyl)methylidene]piperidin-4-one
CID 6280495
3,5-dibenzylidene-1-(2-phenylethyl)piperidin-4-one
CID 54220002
(3E)-1-benzyl-3,5-bis(furan-2-ylmethylidene)piperidin-4-one
CID 6938019

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3,5-bis[(4-methylphenyl)methylidene]piperidin-4-one?
The IUPAC name of 1-benzyl-3,5-bis[(4-methylphenyl)methylidene]piperidin-4-one (CID 3586048) is 1-benzyl-3,5-bis[(4-methylphenyl)methylidene]piperidin-4-one.
What is the SMILES notation for 1-benzyl-3,5-bis[(4-methylphenyl)methylidene]piperidin-4-one?
The canonical SMILES for 1-benzyl-3,5-bis[(4-methylphenyl)methylidene]piperidin-4-one is Cc1ccc(C=C2CN(Cc3ccccc3)CC(=Cc3ccc(C)cc3)C2=O)cc1.
What is the InChIKey of 1-benzyl-3,5-bis[(4-methylphenyl)methylidene]piperidin-4-one?
The InChIKey is UDIPMSFRHNKZCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27NO/c1-21-8-12-23(13-9-21)16-26-19-29(18-25-6-4-3-5-7-25)20-27(28(26)30)17-24-14-10-22(2)11-15-24/h3-17H,18-20H2,1-2H3.
What are the key properties of 1-benzyl-3,5-bis[(4-methylphenyl)methylidene]piperidin-4-one?
1-benzyl-3,5-bis[(4-methylphenyl)methylidene]piperidin-4-one has a molecular weight of 393.53 g/mol, XLogP of 5.86, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3,5-bis[(4-methylphenyl)methylidene]piperidin-4-one is sourced from PubChem (CID 3586048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).