(3Z,5E)-3,5-bis[(4-methylphenyl)methylidene]piperidin-4-one

C21H21NO — CID 6477762

IUPAC(3Z,5E)-3,5-bis[(4-methylphenyl)methylidene]piperidin-4-one
SMILESCc1ccc(/C=C2/CNC/C(=C\c3ccc(C)cc3)C2=O)cc1
InChIInChI=1S/C21H21NO/c1-15-3-7-17(8-4-15)11-19-13-22-14-20(21(19)23)12-18-9-5-16(2)6-10-18/h3-12,22H,13-14H2,1-2H3/b19-11-,20-12+
InChIKeyPKCYYPHSCUSQDK-UHWBUFEVSA-N
MW303.41 g/mol
LogP3.94
Rot. Bonds2

About (3Z,5E)-3,5-bis[(4-methylphenyl)methylidene]piperidin-4-one

(3Z,5E)-3,5-bis[(4-methylphenyl)methylidene]piperidin-4-one (PubChem CID 6477762) has the molecular formula C21H21NO and a molecular weight of 303.41 g/mol. Its IUPAC name is (3Z,5E)-3,5-bis[(4-methylphenyl)methylidene]piperidin-4-one.

Molecular Properties

Compound Name(3Z,5E)-3,5-bis[(4-methylphenyl)methylidene]piperidin-4-one
PubChem CID6477762
Molecular FormulaC21H21NO
Molecular Weight303.41 g/mol
Exact Mass303.16
IUPAC Name(3Z,5E)-3,5-bis[(4-methylphenyl)methylidene]piperidin-4-one
SMILESCc1ccc(/C=C2/CNC/C(=C\c3ccc(C)cc3)C2=O)cc1
InChIInChI=1S/C21H21NO/c1-15-3-7-17(8-4-15)11-19-13-22-14-20(21(19)23)12-18-9-5-16(2)6-10-18/h3-12,22H,13-14H2,1-2H3/b19-11-,20-12+
InChIKeyPKCYYPHSCUSQDK-UHWBUFEVSA-N
XLogP3.94
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.41
LogP ≤ 53.94
H-Bond Donors ≤ 51
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'}

Analyze (3Z,5E)-3,5-bis[(4-methylphenyl)methylidene]piperidin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3Z,5E)-3,5-bis[(4-methylphenyl)methylidene]piperidin-4-one?
The IUPAC name of (3Z,5E)-3,5-bis[(4-methylphenyl)methylidene]piperidin-4-one (CID 6477762) is (3Z,5E)-3,5-bis[(4-methylphenyl)methylidene]piperidin-4-one.
What is the SMILES notation for (3Z,5E)-3,5-bis[(4-methylphenyl)methylidene]piperidin-4-one?
The canonical SMILES for (3Z,5E)-3,5-bis[(4-methylphenyl)methylidene]piperidin-4-one is Cc1ccc(/C=C2/CNC/C(=C\c3ccc(C)cc3)C2=O)cc1.
What is the InChIKey of (3Z,5E)-3,5-bis[(4-methylphenyl)methylidene]piperidin-4-one?
The InChIKey is PKCYYPHSCUSQDK-UHWBUFEVSA-N. The full InChI is InChI=1S/C21H21NO/c1-15-3-7-17(8-4-15)11-19-13-22-14-20(21(19)23)12-18-9-5-16(2)6-10-18/h3-12,22H,13-14H2,1-2H3/b19-11-,20-12+.
What are the key properties of (3Z,5E)-3,5-bis[(4-methylphenyl)methylidene]piperidin-4-one?
(3Z,5E)-3,5-bis[(4-methylphenyl)methylidene]piperidin-4-one has a molecular weight of 303.41 g/mol, XLogP of 3.94, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,5E)-3,5-bis[(4-methylphenyl)methylidene]piperidin-4-one is sourced from PubChem (CID 6477762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).