(3E,5E)-3,5-bis[(3-methoxyphenyl)methylidene]-1-methylpiperidin-4-one

C22H23NO3 — CID 6938057

IUPAC(3E,5E)-3,5-bis[(3-methoxyphenyl)methylidene]-1-methylpiperidin-4-one
SMILESCOc1cccc(/C=C2\CN(C)C/C(=C\c3cccc(OC)c3)C2=O)c1
InChIInChI=1S/C22H23NO3/c1-23-14-18(10-16-6-4-8-20(12-16)25-2)22(24)19(15-23)11-17-7-5-9-21(13-17)26-3/h4-13H,14-15H2,1-3H3/b18-10+,19-11+
InChIKeyUNBGFRDJQOWCBH-XOBNHNQQSA-N
MW349.43 g/mol
LogP3.69
Rot. Bonds4

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

(3E,5E)-3,5-bis[(3-methoxyphenyl)methylidene]-1-methylpiperidin-4-one (PubChem CID 6938057) has the molecular formula C22H23NO3 and a molecular weight of 349.43 g/mol. Its IUPAC name is (3E,5E)-3,5-bis[(3-methoxyphenyl)methylidene]-1-methylpiperidin-4-one.

Molecular Properties

Compound Name(3E,5E)-3,5-bis[(3-methoxyphenyl)methylidene]-1-methylpiperidin-4-one
PubChem CID6938057
Molecular FormulaC22H23NO3
Molecular Weight349.43 g/mol
Exact Mass349.17
IUPAC Name(3E,5E)-3,5-bis[(3-methoxyphenyl)methylidene]-1-methylpiperidin-4-one
SMILESCOc1cccc(/C=C2\CN(C)C/C(=C\c3cccc(OC)c3)C2=O)c1
InChIInChI=1S/C22H23NO3/c1-23-14-18(10-16-6-4-8-20(12-16)25-2)22(24)19(15-23)11-17-7-5-9-21(13-17)26-3/h4-13H,14-15H2,1-3H3/b18-10+,19-11+
InChIKeyUNBGFRDJQOWCBH-XOBNHNQQSA-N
XLogP3.69
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 53.69
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

1-(m-Methoxycinnamoyl)pyrrolidine
CID 5373710
1-(3-Methoxybenzyl)-4-(3-phenylpropyl)piperazine
CID 751070
3,5-Bis(4-methoxybenzylidene)-1-methyl-4-piperidinone
CID 1879302
1-Benzyl-4-(3-methoxybenzyl)piperazine
CID 763622
(3Z,5E)-1-ethyl-3,5-bis[(3-hydroxy-4-methoxyphenyl)methylidene]piperidin-4-one
CID 2376815
(3Z,5E)-3,5-bis(1,3-benzodioxol-5-ylmethylidene)-1-propylpiperidin-4-one
CID 1914872
1-[2-(3-Methoxy-phenyl)-ethyl]-4-(3-phenyl-propyl)-piperazine
CID 401862
(3E,5E)-1-methyl-3,5-bis[(3,4,5-trimethoxyphenyl)methylidene]piperidin-4-one
CID 2327500
(E)-N,N-dicyclohexyl-3-(4-methoxy-phenyl)-acrylamide
CID 5853474
(3E,5E)-3,5-bis[(3,4-dimethoxyphenyl)methylidene]piperidin-4-one
CID 11640587
(3E,5E)-3,5-bis[(3,4-dimethoxyphenyl)methylidene]-1-methylpiperidin-4-one
CID 1632646
1-(4-Methoxybenzyl)piperidin-4-one
CID 11959580

Frequently Asked Questions

What is the IUPAC name of (3E,5E)-3,5-bis[(3-methoxyphenyl)methylidene]-1-methylpiperidin-4-one?
The IUPAC name of (3E,5E)-3,5-bis[(3-methoxyphenyl)methylidene]-1-methylpiperidin-4-one (CID 6938057) is (3E,5E)-3,5-bis[(3-methoxyphenyl)methylidene]-1-methylpiperidin-4-one.
What is the SMILES notation for (3E,5E)-3,5-bis[(3-methoxyphenyl)methylidene]-1-methylpiperidin-4-one?
The canonical SMILES for (3E,5E)-3,5-bis[(3-methoxyphenyl)methylidene]-1-methylpiperidin-4-one is COc1cccc(/C=C2\CN(C)C/C(=C\c3cccc(OC)c3)C2=O)c1.
What is the InChIKey of (3E,5E)-3,5-bis[(3-methoxyphenyl)methylidene]-1-methylpiperidin-4-one?
The InChIKey is UNBGFRDJQOWCBH-XOBNHNQQSA-N. The full InChI is InChI=1S/C22H23NO3/c1-23-14-18(10-16-6-4-8-20(12-16)25-2)22(24)19(15-23)11-17-7-5-9-21(13-17)26-3/h4-13H,14-15H2,1-3H3/b18-10+,19-11+.
What are the key properties of (3E,5E)-3,5-bis[(3-methoxyphenyl)methylidene]-1-methylpiperidin-4-one?
(3E,5E)-3,5-bis[(3-methoxyphenyl)methylidene]-1-methylpiperidin-4-one has a molecular weight of 349.43 g/mol, XLogP of 3.69, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5E)-3,5-bis[(3-methoxyphenyl)methylidene]-1-methylpiperidin-4-one is sourced from PubChem (CID 6938057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).