(3E,5E)-3,5-dibenzylidene-1-[3-[2-(diethylamino)ethoxy]benzoyl]piperidin-4-one

C32H34N2O3 — CID 171350111

IUPAC(3E,5E)-3,5-dibenzylidene-1-[3-[2-(diethylamino)ethoxy]benzoyl]piperidin-4-one
SMILESCCN(CC)CCOc1cccc(C(=O)N2C/C(=C\c3ccccc3)C(=O)/C(=C/c3ccccc3)C2)c1
InChIInChI=1S/C32H34N2O3/c1-3-33(4-2)18-19-37-30-17-11-16-27(22-30)32(36)34-23-28(20-25-12-7-5-8-13-25)31(35)29(24-34)21-26-14-9-6-10-15-26/h5-17,20-22H,3-4,18-19,23-24H2,1-2H3/b28-20+,29-21+
InChIKeyCCSWLSDOMCTLDT-IABPKXMJSA-N
MW494.64 g/mol
LogP5.60
Rot. Bonds9

About (3E,5E)-3,5-dibenzylidene-1-[3-[2-(diethylamino)ethoxy]benzoyl]piperidin-4-one

(3E,5E)-3,5-dibenzylidene-1-[3-[2-(diethylamino)ethoxy]benzoyl]piperidin-4-one (PubChem CID 171350111) has the molecular formula C32H34N2O3 and a molecular weight of 494.64 g/mol. Its IUPAC name is (3E,5E)-3,5-dibenzylidene-1-[3-[2-(diethylamino)ethoxy]benzoyl]piperidin-4-one.

Molecular Properties

Compound Name(3E,5E)-3,5-dibenzylidene-1-[3-[2-(diethylamino)ethoxy]benzoyl]piperidin-4-one
PubChem CID171350111
Molecular FormulaC32H34N2O3
Molecular Weight494.64 g/mol
Exact Mass494.26
IUPAC Name(3E,5E)-3,5-dibenzylidene-1-[3-[2-(diethylamino)ethoxy]benzoyl]piperidin-4-one
SMILESCCN(CC)CCOc1cccc(C(=O)N2C/C(=C\c3ccccc3)C(=O)/C(=C/c3ccccc3)C2)c1
InChIInChI=1S/C32H34N2O3/c1-3-33(4-2)18-19-37-30-17-11-16-27(22-30)32(36)34-23-28(20-25-12-7-5-8-13-25)31(35)29(24-34)21-26-14-9-6-10-15-26/h5-17,20-22H,3-4,18-19,23-24H2,1-2H3/b28-20+,29-21+
InChIKeyCCSWLSDOMCTLDT-IABPKXMJSA-N
XLogP5.60
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.64
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of (3E,5E)-3,5-dibenzylidene-1-[3-[2-(diethylamino)ethoxy]benzoyl]piperidin-4-one?
The IUPAC name of (3E,5E)-3,5-dibenzylidene-1-[3-[2-(diethylamino)ethoxy]benzoyl]piperidin-4-one (CID 171350111) is (3E,5E)-3,5-dibenzylidene-1-[3-[2-(diethylamino)ethoxy]benzoyl]piperidin-4-one.
What is the SMILES notation for (3E,5E)-3,5-dibenzylidene-1-[3-[2-(diethylamino)ethoxy]benzoyl]piperidin-4-one?
The canonical SMILES for (3E,5E)-3,5-dibenzylidene-1-[3-[2-(diethylamino)ethoxy]benzoyl]piperidin-4-one is CCN(CC)CCOc1cccc(C(=O)N2C/C(=C\c3ccccc3)C(=O)/C(=C/c3ccccc3)C2)c1.
What is the InChIKey of (3E,5E)-3,5-dibenzylidene-1-[3-[2-(diethylamino)ethoxy]benzoyl]piperidin-4-one?
The InChIKey is CCSWLSDOMCTLDT-IABPKXMJSA-N. The full InChI is InChI=1S/C32H34N2O3/c1-3-33(4-2)18-19-37-30-17-11-16-27(22-30)32(36)34-23-28(20-25-12-7-5-8-13-25)31(35)29(24-34)21-26-14-9-6-10-15-26/h5-17,20-22H,3-4,18-19,23-24H2,1-2H3/b28-20+,29-21+.
What are the key properties of (3E,5E)-3,5-dibenzylidene-1-[3-[2-(diethylamino)ethoxy]benzoyl]piperidin-4-one?
(3E,5E)-3,5-dibenzylidene-1-[3-[2-(diethylamino)ethoxy]benzoyl]piperidin-4-one has a molecular weight of 494.64 g/mol, XLogP of 5.60, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5E)-3,5-dibenzylidene-1-[3-[2-(diethylamino)ethoxy]benzoyl]piperidin-4-one is sourced from PubChem (CID 171350111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).