(3E,5E)-3,5-bis[(4-methylphenyl)methylidene]piperidin-4-one;hydrochloride

C21H22ClNO — CID 5351362

IUPAC(3E,5E)-3,5-bis[(4-methylphenyl)methylidene]piperidin-4-one;hydrochloride
SMILESCc1ccc(/C=C2\CNC/C(=C\c3ccc(C)cc3)C2=O)cc1.Cl
InChIInChI=1S/C21H21NO.ClH/c1-15-3-7-17(8-4-15)11-19-13-22-14-20(21(19)23)12-18-9-5-16(2)6-10-18;/h3-12,22H,13-14H2,1-2H3;1H/b19-11+,20-12+;
InChIKeyZOKZLTXPTLIWOJ-BYCVLTJGSA-N
MW339.87 g/mol
LogP4.36
Rot. Bonds2

About (3E,5E)-3,5-bis[(4-methylphenyl)methylidene]piperidin-4-one;hydrochloride

(3E,5E)-3,5-bis[(4-methylphenyl)methylidene]piperidin-4-one;hydrochloride (PubChem CID 5351362) has the molecular formula C21H22ClNO and a molecular weight of 339.87 g/mol. Its IUPAC name is (3E,5E)-3,5-bis[(4-methylphenyl)methylidene]piperidin-4-one;hydrochloride.

Molecular Properties

Compound Name(3E,5E)-3,5-bis[(4-methylphenyl)methylidene]piperidin-4-one;hydrochloride
PubChem CID5351362
Molecular FormulaC21H22ClNO
Molecular Weight339.87 g/mol
Exact Mass339.14
IUPAC Name(3E,5E)-3,5-bis[(4-methylphenyl)methylidene]piperidin-4-one;hydrochloride
SMILESCc1ccc(/C=C2\CNC/C(=C\c3ccc(C)cc3)C2=O)cc1.Cl
InChIInChI=1S/C21H21NO.ClH/c1-15-3-7-17(8-4-15)11-19-13-22-14-20(21(19)23)12-18-9-5-16(2)6-10-18;/h3-12,22H,13-14H2,1-2H3;1H/b19-11+,20-12+;
InChIKeyZOKZLTXPTLIWOJ-BYCVLTJGSA-N
XLogP4.36
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.87
LogP ≤ 54.36
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of (3E,5E)-3,5-bis[(4-methylphenyl)methylidene]piperidin-4-one;hydrochloride?
The IUPAC name of (3E,5E)-3,5-bis[(4-methylphenyl)methylidene]piperidin-4-one;hydrochloride (CID 5351362) is (3E,5E)-3,5-bis[(4-methylphenyl)methylidene]piperidin-4-one;hydrochloride.
What is the SMILES notation for (3E,5E)-3,5-bis[(4-methylphenyl)methylidene]piperidin-4-one;hydrochloride?
The canonical SMILES for (3E,5E)-3,5-bis[(4-methylphenyl)methylidene]piperidin-4-one;hydrochloride is Cc1ccc(/C=C2\CNC/C(=C\c3ccc(C)cc3)C2=O)cc1.Cl.
What is the InChIKey of (3E,5E)-3,5-bis[(4-methylphenyl)methylidene]piperidin-4-one;hydrochloride?
The InChIKey is ZOKZLTXPTLIWOJ-BYCVLTJGSA-N. The full InChI is InChI=1S/C21H21NO.ClH/c1-15-3-7-17(8-4-15)11-19-13-22-14-20(21(19)23)12-18-9-5-16(2)6-10-18;/h3-12,22H,13-14H2,1-2H3;1H/b19-11+,20-12+;.
What are the key properties of (3E,5E)-3,5-bis[(4-methylphenyl)methylidene]piperidin-4-one;hydrochloride?
(3E,5E)-3,5-bis[(4-methylphenyl)methylidene]piperidin-4-one;hydrochloride has a molecular weight of 339.87 g/mol, XLogP of 4.36, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5E)-3,5-bis[(4-methylphenyl)methylidene]piperidin-4-one;hydrochloride is sourced from PubChem (CID 5351362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).