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

C32H34N2O3 — CID 69051448

IUPAC(3Z,5E)-3,5-dibenzylidene-1-[4-[2-(diethylamino)ethoxy]benzoyl]piperidin-4-one
SMILESCCN(CC)CCOc1ccc(C(=O)N2C/C(=C/c3ccccc3)C(=O)/C(=C/c3ccccc3)C2)cc1
InChIInChI=1S/C32H34N2O3/c1-3-33(4-2)19-20-37-30-17-15-27(16-18-30)32(36)34-23-28(21-25-11-7-5-8-12-25)31(35)29(24-34)22-26-13-9-6-10-14-26/h5-18,21-22H,3-4,19-20,23-24H2,1-2H3/b28-21-,29-22+
InChIKeyXNUPNZBLCDYURW-FJYRUYPUSA-N
MW494.64 g/mol
LogP5.60
Rot. Bonds9

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

(3Z,5E)-3,5-dibenzylidene-1-[4-[2-(diethylamino)ethoxy]benzoyl]piperidin-4-one (PubChem CID 69051448) has the molecular formula C32H34N2O3 and a molecular weight of 494.64 g/mol. Its IUPAC name is (3Z,5E)-3,5-dibenzylidene-1-[4-[2-(diethylamino)ethoxy]benzoyl]piperidin-4-one.

Molecular Properties

Compound Name(3Z,5E)-3,5-dibenzylidene-1-[4-[2-(diethylamino)ethoxy]benzoyl]piperidin-4-one
PubChem CID69051448
Molecular FormulaC32H34N2O3
Molecular Weight494.64 g/mol
Exact Mass494.26
IUPAC Name(3Z,5E)-3,5-dibenzylidene-1-[4-[2-(diethylamino)ethoxy]benzoyl]piperidin-4-one
SMILESCCN(CC)CCOc1ccc(C(=O)N2C/C(=C/c3ccccc3)C(=O)/C(=C/c3ccccc3)C2)cc1
InChIInChI=1S/C32H34N2O3/c1-3-33(4-2)19-20-37-30-17-15-27(16-18-30)32(36)34-23-28(21-25-11-7-5-8-12-25)31(35)29(24-34)22-26-13-9-6-10-14-26/h5-18,21-22H,3-4,19-20,23-24H2,1-2H3/b28-21-,29-22+
InChIKeyXNUPNZBLCDYURW-FJYRUYPUSA-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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Related Compounds

(3Z,5E)-3,5-bis[(4-chlorophenyl)methylidene]-1-[4-[2-(diethylamino)ethoxy]benzoyl]piperidin-4-one
CID 69052760
(3Z,5E)-1-[4-[2-(diethylamino)ethoxy]benzoyl]-3,5-bis(thiophen-2-ylmethylidene)piperidin-4-one;hydrate;hydrochloride
CID 69057655
bis(1-[4-[2-(dimethylamino)ethoxy]benzoyl]-3,5-bis[(4-methylphenyl)methylidene]piperidin-4-one);hydrate;dihydrochloride
CID 173134512
(3Z,5E)-1-[4-[2-(dimethylamino)ethoxy]benzoyl]-3,5-bis[(4-methylphenyl)methylidene]piperidin-4-one;hydrate;hydrochloride
CID 69057809
(3Z,5E)-3,5-dibenzylidene-1-[4-(2-piperidin-1-ylethoxy)benzoyl]piperidin-4-one;hydrate;hydrochloride
CID 69053335
(3E,5E)-3,5-dibenzylidene-1-[3-[(3E,5E)-3,5-dibenzylidene-4-oxopiperidine-1-carbonyl]benzoyl]piperidin-4-one
CID 70685306
(3S)-1-[4-[2-(diethylamino)ethoxy]benzoyl]pyrrolidine-3-carboxylic acid
CID 124610415
[4-(1-aminoethyl)piperidin-1-yl]-[4-[2-(diethylamino)ethoxy]phenyl]methanone
CID 119520334
(3Z,5Z)-1-acetyl-3,5-dibenzylidenepiperidin-4-one
CID 92525029
(3Z,5E)-3,5-bis[(4-nitrophenyl)methylidene]-1-[4-(2-piperidin-1-ylethoxy)benzoyl]piperidin-4-one
CID 87674533
(3E)-3-benzylidene-7-[2-(diethylamino)ethoxy]-1,2-dihydrocyclopenta[b]chromen-9-one
CID 70430720
N-[[1-[4-[2-(diethylamino)ethoxy]benzoyl]piperidin-4-yl]methyl]acetamide
CID 51123387

Frequently Asked Questions

What is the IUPAC name of (3Z,5E)-3,5-dibenzylidene-1-[4-[2-(diethylamino)ethoxy]benzoyl]piperidin-4-one?
The IUPAC name of (3Z,5E)-3,5-dibenzylidene-1-[4-[2-(diethylamino)ethoxy]benzoyl]piperidin-4-one (CID 69051448) is (3Z,5E)-3,5-dibenzylidene-1-[4-[2-(diethylamino)ethoxy]benzoyl]piperidin-4-one.
What is the SMILES notation for (3Z,5E)-3,5-dibenzylidene-1-[4-[2-(diethylamino)ethoxy]benzoyl]piperidin-4-one?
The canonical SMILES for (3Z,5E)-3,5-dibenzylidene-1-[4-[2-(diethylamino)ethoxy]benzoyl]piperidin-4-one is CCN(CC)CCOc1ccc(C(=O)N2C/C(=C/c3ccccc3)C(=O)/C(=C/c3ccccc3)C2)cc1.
What is the InChIKey of (3Z,5E)-3,5-dibenzylidene-1-[4-[2-(diethylamino)ethoxy]benzoyl]piperidin-4-one?
The InChIKey is XNUPNZBLCDYURW-FJYRUYPUSA-N. The full InChI is InChI=1S/C32H34N2O3/c1-3-33(4-2)19-20-37-30-17-15-27(16-18-30)32(36)34-23-28(21-25-11-7-5-8-12-25)31(35)29(24-34)22-26-13-9-6-10-14-26/h5-18,21-22H,3-4,19-20,23-24H2,1-2H3/b28-21-,29-22+.
What are the key properties of (3Z,5E)-3,5-dibenzylidene-1-[4-[2-(diethylamino)ethoxy]benzoyl]piperidin-4-one?
(3Z,5E)-3,5-dibenzylidene-1-[4-[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 (3Z,5E)-3,5-dibenzylidene-1-[4-[2-(diethylamino)ethoxy]benzoyl]piperidin-4-one is sourced from PubChem (CID 69051448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).