(3E,5E)-1-methyl-3,5-bis[(4-methylphenyl)methylidene]piperidin-4-one

C22H23NO — CID 2265530

IUPAC(3E,5E)-1-methyl-3,5-bis[(4-methylphenyl)methylidene]piperidin-4-one
SMILESCc1ccc(/C=C2\CN(C)C/C(=C\c3ccc(C)cc3)C2=O)cc1
InChIInChI=1S/C22H23NO/c1-16-4-8-18(9-5-16)12-20-14-23(3)15-21(22(20)24)13-19-10-6-17(2)7-11-19/h4-13H,14-15H2,1-3H3/b20-12+,21-13+
InChIKeyGSIWVCZWHKCYRK-ZIOPAAQOSA-N
MW317.43 g/mol
LogP4.28
Rot. Bonds2

About (3E,5E)-1-methyl-3,5-bis[(4-methylphenyl)methylidene]piperidin-4-one

(3E,5E)-1-methyl-3,5-bis[(4-methylphenyl)methylidene]piperidin-4-one (PubChem CID 2265530) has the molecular formula C22H23NO and a molecular weight of 317.43 g/mol. Its IUPAC name is (3E,5E)-1-methyl-3,5-bis[(4-methylphenyl)methylidene]piperidin-4-one.

Molecular Properties

Compound Name(3E,5E)-1-methyl-3,5-bis[(4-methylphenyl)methylidene]piperidin-4-one
PubChem CID2265530
Molecular FormulaC22H23NO
Molecular Weight317.43 g/mol
Exact Mass317.18
IUPAC Name(3E,5E)-1-methyl-3,5-bis[(4-methylphenyl)methylidene]piperidin-4-one
SMILESCc1ccc(/C=C2\CN(C)C/C(=C\c3ccc(C)cc3)C2=O)cc1
InChIInChI=1S/C22H23NO/c1-16-4-8-18(9-5-16)12-20-14-23(3)15-21(22(20)24)13-19-10-6-17(2)7-11-19/h4-13H,14-15H2,1-3H3/b20-12+,21-13+
InChIKeyGSIWVCZWHKCYRK-ZIOPAAQOSA-N
XLogP4.28
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.43
LogP ≤ 54.28
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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Frequently Asked Questions

What is the IUPAC name of (3E,5E)-1-methyl-3,5-bis[(4-methylphenyl)methylidene]piperidin-4-one?
The IUPAC name of (3E,5E)-1-methyl-3,5-bis[(4-methylphenyl)methylidene]piperidin-4-one (CID 2265530) is (3E,5E)-1-methyl-3,5-bis[(4-methylphenyl)methylidene]piperidin-4-one.
What is the SMILES notation for (3E,5E)-1-methyl-3,5-bis[(4-methylphenyl)methylidene]piperidin-4-one?
The canonical SMILES for (3E,5E)-1-methyl-3,5-bis[(4-methylphenyl)methylidene]piperidin-4-one is Cc1ccc(/C=C2\CN(C)C/C(=C\c3ccc(C)cc3)C2=O)cc1.
What is the InChIKey of (3E,5E)-1-methyl-3,5-bis[(4-methylphenyl)methylidene]piperidin-4-one?
The InChIKey is GSIWVCZWHKCYRK-ZIOPAAQOSA-N. The full InChI is InChI=1S/C22H23NO/c1-16-4-8-18(9-5-16)12-20-14-23(3)15-21(22(20)24)13-19-10-6-17(2)7-11-19/h4-13H,14-15H2,1-3H3/b20-12+,21-13+.
What are the key properties of (3E,5E)-1-methyl-3,5-bis[(4-methylphenyl)methylidene]piperidin-4-one?
(3E,5E)-1-methyl-3,5-bis[(4-methylphenyl)methylidene]piperidin-4-one has a molecular weight of 317.43 g/mol, XLogP of 4.28, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5E)-1-methyl-3,5-bis[(4-methylphenyl)methylidene]piperidin-4-one is sourced from PubChem (CID 2265530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).