(3E,5E)-1-benzyl-3,5-bis[(4-propan-2-ylphenyl)methylidene]piperidin-4-one

C32H35NO — CID 2132450

About (3E,5E)-1-benzyl-3,5-bis[(4-propan-2-ylphenyl)methylidene]piperidin-4-one

(3E,5E)-1-benzyl-3,5-bis[(4-propan-2-ylphenyl)methylidene]piperidin-4-one (PubChem CID 2132450) has the molecular formula C32H35NO and a molecular weight of 449.64 g/mol. Its IUPAC name is (3E,5E)-1-benzyl-3,5-bis[(4-propan-2-ylphenyl)methylidene]piperidin-4-one.

Molecular Properties

• Compound Name: (3E,5E)-1-benzyl-3,5-bis[(4-propan-2-ylphenyl)methylidene]piperidin-4-one
• PubChem CID: 2132450
• Molecular Formula: C32H35NO
• Molecular Weight: 449.64 g/mol
• Exact Mass: 449.27
• IUPAC Name: (3E,5E)-1-benzyl-3,5-bis[(4-propan-2-ylphenyl)methylidene]piperidin-4-one
• SMILES: CC(C)c1ccc(/C=C2\CN(Cc3ccccc3)C/C(=C\c3ccc(C(C)C)cc3)C2=O)cc1
• InChI: InChI=1S/C32H35NO/c1-23(2)28-14-10-25(11-15-28)18-30-21-33(20-27-8-6-5-7-9-27)22-31(32(30)34)19-26-12-16-29(17-13-26)24(3)4/h5-19,23-24H,20-22H2,1-4H3/b30-18+,31-19+
• InChIKey: HWIJGHAHEVQVHH-GFTXTJKWSA-N
• XLogP: 7.49
• TPSA: 20.31 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	449.64
LogP ≤ 5	7.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_one_ene_A(57)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3E,5E)-1-benzyl-3,5-bis[(4-propan-2-ylphenyl)methylidene]piperidin-4-one?

The IUPAC name of (3E,5E)-1-benzyl-3,5-bis[(4-propan-2-ylphenyl)methylidene]piperidin-4-one (CID 2132450) is (3E,5E)-1-benzyl-3,5-bis[(4-propan-2-ylphenyl)methylidene]piperidin-4-one.

What is the SMILES notation for (3E,5E)-1-benzyl-3,5-bis[(4-propan-2-ylphenyl)methylidene]piperidin-4-one?

The canonical SMILES for (3E,5E)-1-benzyl-3,5-bis[(4-propan-2-ylphenyl)methylidene]piperidin-4-one is CC(C)c1ccc(/C=C2\CN(Cc3ccccc3)C/C(=C\c3ccc(C(C)C)cc3)C2=O)cc1.

What is the InChIKey of (3E,5E)-1-benzyl-3,5-bis[(4-propan-2-ylphenyl)methylidene]piperidin-4-one?

The InChIKey is HWIJGHAHEVQVHH-GFTXTJKWSA-N. The full InChI is InChI=1S/C32H35NO/c1-23(2)28-14-10-25(11-15-28)18-30-21-33(20-27-8-6-5-7-9-27)22-31(32(30)34)19-26-12-16-29(17-13-26)24(3)4/h5-19,23-24H,20-22H2,1-4H3/b30-18+,31-19+.

What are the key properties of (3E,5E)-1-benzyl-3,5-bis[(4-propan-2-ylphenyl)methylidene]piperidin-4-one?

(3E,5E)-1-benzyl-3,5-bis[(4-propan-2-ylphenyl)methylidene]piperidin-4-one has a molecular weight of 449.64 g/mol, XLogP of 7.49, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (3E,5E)-1-benzyl-3,5-bis[(4-propan-2-ylphenyl)methylidene]piperidin-4-one is sourced from PubChem (CID 2132450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).