(3E,5E)-3,5-bis[[4-(dimethylamino)phenyl]methylidene]piperidin-4-one

C23H27N3O — CID 5387024

IUPAC(3E,5E)-3,5-bis[[4-(dimethylamino)phenyl]methylidene]piperidin-4-one
SMILESCN(C)c1ccc(/C=C2\CNC/C(=C\c3ccc(N(C)C)cc3)C2=O)cc1
InChIInChI=1S/C23H27N3O/c1-25(2)21-9-5-17(6-10-21)13-19-15-24-16-20(23(19)27)14-18-7-11-22(12-8-18)26(3)4/h5-14,24H,15-16H2,1-4H3/b19-13+,20-14+
InChIKeyPQXIGFCAMSKVHL-IWGRKNQJSA-N
MW361.49 g/mol
LogP3.46
Rot. Bonds4

About (3E,5E)-3,5-bis[[4-(dimethylamino)phenyl]methylidene]piperidin-4-one

(3E,5E)-3,5-bis[[4-(dimethylamino)phenyl]methylidene]piperidin-4-one (PubChem CID 5387024) has the molecular formula C23H27N3O and a molecular weight of 361.49 g/mol. Its IUPAC name is (3E,5E)-3,5-bis[[4-(dimethylamino)phenyl]methylidene]piperidin-4-one.

Molecular Properties

Compound Name(3E,5E)-3,5-bis[[4-(dimethylamino)phenyl]methylidene]piperidin-4-one
PubChem CID5387024
Molecular FormulaC23H27N3O
Molecular Weight361.49 g/mol
Exact Mass361.22
IUPAC Name(3E,5E)-3,5-bis[[4-(dimethylamino)phenyl]methylidene]piperidin-4-one
SMILESCN(C)c1ccc(/C=C2\CNC/C(=C\c3ccc(N(C)C)cc3)C2=O)cc1
InChIInChI=1S/C23H27N3O/c1-25(2)21-9-5-17(6-10-21)13-19-15-24-16-20(23(19)27)14-18-7-11-22(12-8-18)26(3)4/h5-14,24H,15-16H2,1-4H3/b19-13+,20-14+
InChIKeyPQXIGFCAMSKVHL-IWGRKNQJSA-N
XLogP3.46
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.49
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'ene_one_ene_A(57)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

p-Tolylfentanyl
CID 527013
Cyclopentanone, 2,5-bis[[4-(diethylamino)phenyl]methylene]-
CID 5702661
Crotonyl fentanyl
CID 10472960
2,6-Bis(4-(dimethylamino)benzylidene)-1-cyclohexanone
CID 1550696
(3E,5E)-3,5-bis(4-nitrobenzylidene)piperidin-4-one
CID 5469266
trans,trans-Bis[4-(dimethylamino)benzylidene]acetone
CID 785543
Propiophenone, 3-(4-phenyl-1-piperazinyl)-
CID 213313
Piperazin-4-ylacetophenone
CID 97269
2,5-Bis(4-dimethylaminobenzylidene)cyclopentanone
CID 6382486
1-[4-(4-Benzylpiperazin-1-yl)phenyl]ethanone
CID 757808
(2E)-2-[[4-(dimethylamino)phenyl]methylidene]cyclohexan-1-one
CID 1551607
Methyl(((4-(piperidin-1-yl)phenyl)methyl))amine
CID 7060582

Frequently Asked Questions

What is the IUPAC name of (3E,5E)-3,5-bis[[4-(dimethylamino)phenyl]methylidene]piperidin-4-one?
The IUPAC name of (3E,5E)-3,5-bis[[4-(dimethylamino)phenyl]methylidene]piperidin-4-one (CID 5387024) is (3E,5E)-3,5-bis[[4-(dimethylamino)phenyl]methylidene]piperidin-4-one.
What is the SMILES notation for (3E,5E)-3,5-bis[[4-(dimethylamino)phenyl]methylidene]piperidin-4-one?
The canonical SMILES for (3E,5E)-3,5-bis[[4-(dimethylamino)phenyl]methylidene]piperidin-4-one is CN(C)c1ccc(/C=C2\CNC/C(=C\c3ccc(N(C)C)cc3)C2=O)cc1.
What is the InChIKey of (3E,5E)-3,5-bis[[4-(dimethylamino)phenyl]methylidene]piperidin-4-one?
The InChIKey is PQXIGFCAMSKVHL-IWGRKNQJSA-N. The full InChI is InChI=1S/C23H27N3O/c1-25(2)21-9-5-17(6-10-21)13-19-15-24-16-20(23(19)27)14-18-7-11-22(12-8-18)26(3)4/h5-14,24H,15-16H2,1-4H3/b19-13+,20-14+.
What are the key properties of (3E,5E)-3,5-bis[[4-(dimethylamino)phenyl]methylidene]piperidin-4-one?
(3E,5E)-3,5-bis[[4-(dimethylamino)phenyl]methylidene]piperidin-4-one has a molecular weight of 361.49 g/mol, XLogP of 3.46, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5E)-3,5-bis[[4-(dimethylamino)phenyl]methylidene]piperidin-4-one is sourced from PubChem (CID 5387024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).