3,5-bis[(2,4-dimethylphenyl)methylidene]-1-methylpiperidin-4-one

C24H27NO — CID 3872837

IUPAC3,5-bis[(2,4-dimethylphenyl)methylidene]-1-methylpiperidin-4-one
SMILESCc1ccc(C=C2CN(C)CC(=Cc3ccc(C)cc3C)C2=O)c(C)c1
InChIInChI=1S/C24H27NO/c1-16-6-8-20(18(3)10-16)12-22-14-25(5)15-23(24(22)26)13-21-9-7-17(2)11-19(21)4/h6-13H,14-15H2,1-5H3
InChIKeyHXSCPXCKEDXDKT-UHFFFAOYSA-N
MW345.49 g/mol
LogP4.90
Rot. Bonds2

About 3,5-bis[(2,4-dimethylphenyl)methylidene]-1-methylpiperidin-4-one

3,5-bis[(2,4-dimethylphenyl)methylidene]-1-methylpiperidin-4-one (PubChem CID 3872837) has the molecular formula C24H27NO and a molecular weight of 345.49 g/mol. Its IUPAC name is 3,5-bis[(2,4-dimethylphenyl)methylidene]-1-methylpiperidin-4-one.

Molecular Properties

Compound Name3,5-bis[(2,4-dimethylphenyl)methylidene]-1-methylpiperidin-4-one
PubChem CID3872837
Molecular FormulaC24H27NO
Molecular Weight345.49 g/mol
Exact Mass345.21
IUPAC Name3,5-bis[(2,4-dimethylphenyl)methylidene]-1-methylpiperidin-4-one
SMILESCc1ccc(C=C2CN(C)CC(=Cc3ccc(C)cc3C)C2=O)c(C)c1
InChIInChI=1S/C24H27NO/c1-16-6-8-20(18(3)10-16)12-22-14-25(5)15-23(24(22)26)13-21-9-7-17(2)11-19(21)4/h6-13H,14-15H2,1-5H3
InChIKeyHXSCPXCKEDXDKT-UHFFFAOYSA-N
XLogP4.90
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.49
LogP ≤ 54.90
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,5Z)-1-methyl-3,5-bis[(2-methylphenyl)methylidene]piperidin-4-one
CID 2427470
(2E,6E)-2,6-bis[(2,4-dimethylphenyl)methylidene]cyclohexan-1-one
CID 46886187
(3E,5E)-3-[(4-fluorophenyl)methylidene]-1-methyl-5-[(4-methylphenyl)methylidene]piperidin-4-one
CID 134814020
3,5-bis[(2-chlorophenyl)methylidene]-1-methylpiperidin-4-one
CID 1109367
3,5-bis[(3,5-dibromo-2-hydroxyphenyl)methylidene]-1-methylpiperidin-4-one
CID 4689880
(3E,5E)-1-methyl-3,5-bis[(2-nitrophenyl)methylidene]piperidin-4-one
CID 5468197
(3Z)-1-methyl-3,5-bis[(3-methyl-1-phenylpyrazol-4-yl)methylidene]piperidin-4-one
CID 2309842
1-methyl-3,5-bis[(3-methyl-1-phenylpyrazol-4-yl)methylidene]piperidin-4-one
CID 3470720
1-ethyl-3,5-bis[(2-methylphenyl)methylidene]piperidin-4-one
CID 1283569
(3E,5E)-3,5-bis[(4-chlorophenyl)methylidene]-1-methylpiperidin-4-one;hydrochloride
CID 5468195
(5Z)-5-[(2,4-dimethylphenyl)methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one
CID 8815074
(5Z)-5-[(2,4-dimethylphenyl)methylidene]-2-imino-1,3-thiazolidin-4-one
CID 154735586

Frequently Asked Questions

What is the IUPAC name of 3,5-bis[(2,4-dimethylphenyl)methylidene]-1-methylpiperidin-4-one?
The IUPAC name of 3,5-bis[(2,4-dimethylphenyl)methylidene]-1-methylpiperidin-4-one (CID 3872837) is 3,5-bis[(2,4-dimethylphenyl)methylidene]-1-methylpiperidin-4-one.
What is the SMILES notation for 3,5-bis[(2,4-dimethylphenyl)methylidene]-1-methylpiperidin-4-one?
The canonical SMILES for 3,5-bis[(2,4-dimethylphenyl)methylidene]-1-methylpiperidin-4-one is Cc1ccc(C=C2CN(C)CC(=Cc3ccc(C)cc3C)C2=O)c(C)c1.
What is the InChIKey of 3,5-bis[(2,4-dimethylphenyl)methylidene]-1-methylpiperidin-4-one?
The InChIKey is HXSCPXCKEDXDKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27NO/c1-16-6-8-20(18(3)10-16)12-22-14-25(5)15-23(24(22)26)13-21-9-7-17(2)11-19(21)4/h6-13H,14-15H2,1-5H3.
What are the key properties of 3,5-bis[(2,4-dimethylphenyl)methylidene]-1-methylpiperidin-4-one?
3,5-bis[(2,4-dimethylphenyl)methylidene]-1-methylpiperidin-4-one has a molecular weight of 345.49 g/mol, XLogP of 4.90, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-bis[(2,4-dimethylphenyl)methylidene]-1-methylpiperidin-4-one is sourced from PubChem (CID 3872837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).