(3E,5E)-3,5-bis[(4-chlorophenyl)methylidene]-1-methylpiperidin-4-one;hydrochloride

C20H18Cl3NO — CID 5468195

IUPAC(3E,5E)-3,5-bis[(4-chlorophenyl)methylidene]-1-methylpiperidin-4-one;hydrochloride
SMILESCN1C/C(=C\c2ccc(Cl)cc2)C(=O)/C(=C/c2ccc(Cl)cc2)C1.Cl
InChIInChI=1S/C20H17Cl2NO.ClH/c1-23-12-16(10-14-2-6-18(21)7-3-14)20(24)17(13-23)11-15-4-8-19(22)9-5-15;/h2-11H,12-13H2,1H3;1H/b16-10+,17-11+;
InChIKeyCLCJQXBEHIRFGW-UUHMWQSOSA-N
MW394.73 g/mol
LogP5.40
Rot. Bonds2

About (3E,5E)-3,5-bis[(4-chlorophenyl)methylidene]-1-methylpiperidin-4-one;hydrochloride

(3E,5E)-3,5-bis[(4-chlorophenyl)methylidene]-1-methylpiperidin-4-one;hydrochloride (PubChem CID 5468195) has the molecular formula C20H18Cl3NO and a molecular weight of 394.73 g/mol. Its IUPAC name is (3E,5E)-3,5-bis[(4-chlorophenyl)methylidene]-1-methylpiperidin-4-one;hydrochloride.

Molecular Properties

Compound Name(3E,5E)-3,5-bis[(4-chlorophenyl)methylidene]-1-methylpiperidin-4-one;hydrochloride
PubChem CID5468195
Molecular FormulaC20H18Cl3NO
Molecular Weight394.73 g/mol
Exact Mass393.05
IUPAC Name(3E,5E)-3,5-bis[(4-chlorophenyl)methylidene]-1-methylpiperidin-4-one;hydrochloride
SMILESCN1C/C(=C\c2ccc(Cl)cc2)C(=O)/C(=C/c2ccc(Cl)cc2)C1.Cl
InChIInChI=1S/C20H17Cl2NO.ClH/c1-23-12-16(10-14-2-6-18(21)7-3-14)20(24)17(13-23)11-15-4-8-19(22)9-5-15;/h2-11H,12-13H2,1H3;1H/b16-10+,17-11+;
InChIKeyCLCJQXBEHIRFGW-UUHMWQSOSA-N
XLogP5.40
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.73
LogP ≤ 55.40
H-Bond Donors ≤ 50
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'}

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Related Compounds

Piperidine, 1-(3-(4-chlorophenyl)-1-oxo-2-propenyl)-
CID 692385
(3E,5E)-3,5-bis[(4-chlorophenyl)methylidene]-1-methylpiperidin-4-one
CID 1892847
1-Propanone, 1-(4-chlorophenyl)-3-(1-piperidinyl)-, hydrochloride
CID 199915
N-(1-Phenylpropionyl)-4-(4-chlorophenyl)-1,2,3,6-tetrahydropyridine
CID 3083457
(3E,5E)-3,5-bis[(3,4-dichlorophenyl)methylidene]-1-prop-2-enoylpiperidin-4-one
CID 5388807
(3E,5E)-3,5-Bis[(4-chlorophenyl)methylene]-4-piperidinone
CID 5469265
1-(4-Chloro-phenyl)-3-[4-(4-chloro-phenyl)-3,6-dihydro-2H-pyridin-1-yl]-propan-1-one
CID 10948383
1-(4-Chloro-phenyl)-3-[4-(4-fluoro-phenyl)-3,6-dihydro-2H-pyridin-1-yl]-propan-1-one
CID 14970536
(3E,5E)-1-methyl-3,5-bis[(4-methylphenyl)methylidene]piperidin-4-one
CID 2265530
(3E,5E)-3,5-bis[(2-chlorophenyl)methylidene]-1-methylpiperidin-4-one
CID 5714150
Piperidine, 1-(3-(4-chlorophenyl)-1-oxo-2-propenyl)-2-methyl-
CID 5736781
4-Piperidinone, 1-methyl-3,5-bis(3-phenyl-2-propenylidene)-
CID 370648

Frequently Asked Questions

What is the IUPAC name of (3E,5E)-3,5-bis[(4-chlorophenyl)methylidene]-1-methylpiperidin-4-one;hydrochloride?
The IUPAC name of (3E,5E)-3,5-bis[(4-chlorophenyl)methylidene]-1-methylpiperidin-4-one;hydrochloride (CID 5468195) is (3E,5E)-3,5-bis[(4-chlorophenyl)methylidene]-1-methylpiperidin-4-one;hydrochloride.
What is the SMILES notation for (3E,5E)-3,5-bis[(4-chlorophenyl)methylidene]-1-methylpiperidin-4-one;hydrochloride?
The canonical SMILES for (3E,5E)-3,5-bis[(4-chlorophenyl)methylidene]-1-methylpiperidin-4-one;hydrochloride is CN1C/C(=C\c2ccc(Cl)cc2)C(=O)/C(=C/c2ccc(Cl)cc2)C1.Cl.
What is the InChIKey of (3E,5E)-3,5-bis[(4-chlorophenyl)methylidene]-1-methylpiperidin-4-one;hydrochloride?
The InChIKey is CLCJQXBEHIRFGW-UUHMWQSOSA-N. The full InChI is InChI=1S/C20H17Cl2NO.ClH/c1-23-12-16(10-14-2-6-18(21)7-3-14)20(24)17(13-23)11-15-4-8-19(22)9-5-15;/h2-11H,12-13H2,1H3;1H/b16-10+,17-11+;.
What are the key properties of (3E,5E)-3,5-bis[(4-chlorophenyl)methylidene]-1-methylpiperidin-4-one;hydrochloride?
(3E,5E)-3,5-bis[(4-chlorophenyl)methylidene]-1-methylpiperidin-4-one;hydrochloride has a molecular weight of 394.73 g/mol, XLogP of 5.40, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5E)-3,5-bis[(4-chlorophenyl)methylidene]-1-methylpiperidin-4-one;hydrochloride is sourced from PubChem (CID 5468195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).