(3E,5E)-3,5-dibenzylidene-1-(3-morpholin-4-ylpropanoyl)piperidin-4-one;hydrochloride

C26H29ClN2O3 — CID 5388500

IUPAC(3E,5E)-3,5-dibenzylidene-1-(3-morpholin-4-ylpropanoyl)piperidin-4-one;hydrochloride
SMILESCl.O=C1/C(=C/c2ccccc2)CN(C(=O)CCN2CCOCC2)C/C1=C\c1ccccc1
InChIInChI=1S/C26H28N2O3.ClH/c29-25(11-12-27-13-15-31-16-14-27)28-19-23(17-21-7-3-1-4-8-21)26(30)24(20-28)18-22-9-5-2-6-10-22;/h1-10,17-18H,11-16,19-20H2;1H/b23-17+,24-18+;
InChIKeyXCRLGDJRMWKQNV-WKTUUNTHSA-N
MW452.98 g/mol
LogP3.71
Rot. Bonds5

About (3E,5E)-3,5-dibenzylidene-1-(3-morpholin-4-ylpropanoyl)piperidin-4-one;hydrochloride

(3E,5E)-3,5-dibenzylidene-1-(3-morpholin-4-ylpropanoyl)piperidin-4-one;hydrochloride (PubChem CID 5388500) has the molecular formula C26H29ClN2O3 and a molecular weight of 452.98 g/mol. Its IUPAC name is (3E,5E)-3,5-dibenzylidene-1-(3-morpholin-4-ylpropanoyl)piperidin-4-one;hydrochloride.

Molecular Properties

Compound Name(3E,5E)-3,5-dibenzylidene-1-(3-morpholin-4-ylpropanoyl)piperidin-4-one;hydrochloride
PubChem CID5388500
Molecular FormulaC26H29ClN2O3
Molecular Weight452.98 g/mol
Exact Mass452.19
IUPAC Name(3E,5E)-3,5-dibenzylidene-1-(3-morpholin-4-ylpropanoyl)piperidin-4-one;hydrochloride
SMILESCl.O=C1/C(=C/c2ccccc2)CN(C(=O)CCN2CCOCC2)C/C1=C\c1ccccc1
InChIInChI=1S/C26H28N2O3.ClH/c29-25(11-12-27-13-15-31-16-14-27)28-19-23(17-21-7-3-1-4-8-21)26(30)24(20-28)18-22-9-5-2-6-10-22;/h1-10,17-18H,11-16,19-20H2;1H/b23-17+,24-18+;
InChIKeyXCRLGDJRMWKQNV-WKTUUNTHSA-N
XLogP3.71
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.98
LogP ≤ 53.71
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

(3E,5E)-3,5-dibenzylidene-1-prop-2-enoylpiperidin-4-one
CID 5351364
1-Penten-3-one, 5-(4-morpholinyl)-1-phenyl-, hydrochloride
CID 5386805
1-Piperidinecarboxylic acid, 4-oxo-3,5-bis(phenyl-methylene)-, ethyl ester
CID 5388001
(3E,5E)-1-acetyl-3,5-dibenzylidenepiperidin-4-one
CID 5387998
4-(4-morpholinylcarbonyl)-1'-[(2E)-3-phenyl-2-propenoyl]-1,4'-bipiperidine
CID 16187739
(3Z,5Z)-1-acryloyl-3,5-dibenzal-4-piperidone
CID 45280982
Streptomyces isolate
CID 45281153
CID 45281159
CID 45281159
4-Piperidinone,5-bis-(phenylmethylene)-, monohydrochloride
CID 45281160
4-Piperidinone,5-bis(phenylmethylene)-1-[3-(1-piperidinyl)-1-oxopropyl]-, monohydrochloride
CID 45281161
[3-[(3Z,5Z)-3,5-dibenzylidene-4-oxopiperidin-1-yl]-3-oxopropyl]-trimethylazanium bromide
CID 45281162
ethyl 2-[[(Z)-4-[(3E,5E)-3,5-dibenzylidene-4-oxopiperidin-1-yl]-4-oxobut-2-enoyl]amino]acetate
CID 45487015

Frequently Asked Questions

What is the IUPAC name of (3E,5E)-3,5-dibenzylidene-1-(3-morpholin-4-ylpropanoyl)piperidin-4-one;hydrochloride?
The IUPAC name of (3E,5E)-3,5-dibenzylidene-1-(3-morpholin-4-ylpropanoyl)piperidin-4-one;hydrochloride (CID 5388500) is (3E,5E)-3,5-dibenzylidene-1-(3-morpholin-4-ylpropanoyl)piperidin-4-one;hydrochloride.
What is the SMILES notation for (3E,5E)-3,5-dibenzylidene-1-(3-morpholin-4-ylpropanoyl)piperidin-4-one;hydrochloride?
The canonical SMILES for (3E,5E)-3,5-dibenzylidene-1-(3-morpholin-4-ylpropanoyl)piperidin-4-one;hydrochloride is Cl.O=C1/C(=C/c2ccccc2)CN(C(=O)CCN2CCOCC2)C/C1=C\c1ccccc1.
What is the InChIKey of (3E,5E)-3,5-dibenzylidene-1-(3-morpholin-4-ylpropanoyl)piperidin-4-one;hydrochloride?
The InChIKey is XCRLGDJRMWKQNV-WKTUUNTHSA-N. The full InChI is InChI=1S/C26H28N2O3.ClH/c29-25(11-12-27-13-15-31-16-14-27)28-19-23(17-21-7-3-1-4-8-21)26(30)24(20-28)18-22-9-5-2-6-10-22;/h1-10,17-18H,11-16,19-20H2;1H/b23-17+,24-18+;.
What are the key properties of (3E,5E)-3,5-dibenzylidene-1-(3-morpholin-4-ylpropanoyl)piperidin-4-one;hydrochloride?
(3E,5E)-3,5-dibenzylidene-1-(3-morpholin-4-ylpropanoyl)piperidin-4-one;hydrochloride has a molecular weight of 452.98 g/mol, XLogP of 3.71, 5 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-morpholin-4-ylpropanoyl)piperidin-4-one;hydrochloride is sourced from PubChem (CID 5388500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).