1-benzyl-3,5-dibenzylidenepiperidin-4-one;N-ethylethanamine

C30H34N2O — CID 67689630

IUPAC1-benzyl-3,5-dibenzylidenepiperidin-4-one;N-ethylethanamine
SMILESCCNCC.O=C1C(=Cc2ccccc2)CN(Cc2ccccc2)CC1=Cc1ccccc1
InChIInChI=1S/C26H23NO.C4H11N/c28-26-24(16-21-10-4-1-5-11-21)19-27(18-23-14-8-3-9-15-23)20-25(26)17-22-12-6-2-7-13-22;1-3-5-4-2/h1-17H,18-20H2;5H,3-4H2,1-2H3
InChIKeyZJGDJPNXLAMHJX-UHFFFAOYSA-N
MW438.62 g/mol
LogP5.85
Rot. Bonds6

About 1-benzyl-3,5-dibenzylidenepiperidin-4-one;N-ethylethanamine

1-benzyl-3,5-dibenzylidenepiperidin-4-one;N-ethylethanamine (PubChem CID 67689630) has the molecular formula C30H34N2O and a molecular weight of 438.62 g/mol. Its IUPAC name is 1-benzyl-3,5-dibenzylidenepiperidin-4-one;N-ethylethanamine.

Molecular Properties

Compound Name1-benzyl-3,5-dibenzylidenepiperidin-4-one;N-ethylethanamine
PubChem CID67689630
Molecular FormulaC30H34N2O
Molecular Weight438.62 g/mol
Exact Mass438.27
IUPAC Name1-benzyl-3,5-dibenzylidenepiperidin-4-one;N-ethylethanamine
SMILESCCNCC.O=C1C(=Cc2ccccc2)CN(Cc2ccccc2)CC1=Cc1ccccc1
InChIInChI=1S/C26H23NO.C4H11N/c28-26-24(16-21-10-4-1-5-11-21)19-27(18-23-14-8-3-9-15-23)20-25(26)17-22-12-6-2-7-13-22;1-3-5-4-2/h1-17H,18-20H2;5H,3-4H2,1-2H3
InChIKeyZJGDJPNXLAMHJX-UHFFFAOYSA-N
XLogP5.85
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.62
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-3,5-bis[(4-methylphenyl)methylidene]piperidin-4-one
CID 3586048
(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
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
4-[[1-benzyl-5-[[4-(methylcarbamoyl)phenyl]methylidene]-4-oxopiperidin-3-ylidene]methyl]-N-methylbenzamide
CID 76860121
3,5-dibenzylidene-1-(2-phenylethyl)piperidin-4-one
CID 54220002
3,5-dibenzylidene-1-butylpiperidin-4-one
CID 54431976
(3E,5E)-1-benzyl-3,5-bis[(3-ethoxy-4-hydroxyphenyl)methylidene]piperidin-4-one
CID 6280495
(3E)-1-benzyl-3,5-bis[(5-methylfuran-2-yl)methylidene]piperidin-4-one
CID 1036469
(3E)-1-benzyl-3,5-bis(furan-2-ylmethylidene)piperidin-4-one
CID 6938019
(3Z,5E)-1-benzyl-3,5-bis[(3-bromo-4-hydroxyphenyl)methylidene]piperidin-4-one;hydrochloride
CID 172897948

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3,5-dibenzylidenepiperidin-4-one;N-ethylethanamine?
The IUPAC name of 1-benzyl-3,5-dibenzylidenepiperidin-4-one;N-ethylethanamine (CID 67689630) is 1-benzyl-3,5-dibenzylidenepiperidin-4-one;N-ethylethanamine.
What is the SMILES notation for 1-benzyl-3,5-dibenzylidenepiperidin-4-one;N-ethylethanamine?
The canonical SMILES for 1-benzyl-3,5-dibenzylidenepiperidin-4-one;N-ethylethanamine is CCNCC.O=C1C(=Cc2ccccc2)CN(Cc2ccccc2)CC1=Cc1ccccc1.
What is the InChIKey of 1-benzyl-3,5-dibenzylidenepiperidin-4-one;N-ethylethanamine?
The InChIKey is ZJGDJPNXLAMHJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23NO.C4H11N/c28-26-24(16-21-10-4-1-5-11-21)19-27(18-23-14-8-3-9-15-23)20-25(26)17-22-12-6-2-7-13-22;1-3-5-4-2/h1-17H,18-20H2;5H,3-4H2,1-2H3.
What are the key properties of 1-benzyl-3,5-dibenzylidenepiperidin-4-one;N-ethylethanamine?
1-benzyl-3,5-dibenzylidenepiperidin-4-one;N-ethylethanamine has a molecular weight of 438.62 g/mol, XLogP of 5.85, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3,5-dibenzylidenepiperidin-4-one;N-ethylethanamine is sourced from PubChem (CID 67689630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).