(3E,5E)-1-benzyl-3,5-bis[(3-methoxyphenyl)methylidene]piperidin-1-ium-4-one

C28H28NO3+ — CID 2388260

IUPAC(3E,5E)-1-benzyl-3,5-bis[(3-methoxyphenyl)methylidene]piperidin-1-ium-4-one
SMILESCOc1cccc(/C=C2\C[NH+](Cc3ccccc3)C/C(=C\c3cccc(OC)c3)C2=O)c1
InChIInChI=1S/C28H27NO3/c1-31-26-12-6-10-22(16-26)14-24-19-29(18-21-8-4-3-5-9-21)20-25(28(24)30)15-23-11-7-13-27(17-23)32-2/h3-17H,18-20H2,1-2H3/p+1/b24-14+,25-15+
InChIKeyAIQWHIYOLDHKFR-KOJZRSEWSA-O
MW426.54 g/mol
LogP3.84
Rot. Bonds6

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

(3E,5E)-1-benzyl-3,5-bis[(3-methoxyphenyl)methylidene]piperidin-1-ium-4-one (PubChem CID 2388260) has the molecular formula C28H28NO3+ and a molecular weight of 426.54 g/mol. Its IUPAC name is (3E,5E)-1-benzyl-3,5-bis[(3-methoxyphenyl)methylidene]piperidin-1-ium-4-one.

Molecular Properties

Compound Name(3E,5E)-1-benzyl-3,5-bis[(3-methoxyphenyl)methylidene]piperidin-1-ium-4-one
PubChem CID2388260
Molecular FormulaC28H28NO3+
Molecular Weight426.54 g/mol
Exact Mass426.21
IUPAC Name(3E,5E)-1-benzyl-3,5-bis[(3-methoxyphenyl)methylidene]piperidin-1-ium-4-one
SMILESCOc1cccc(/C=C2\C[NH+](Cc3ccccc3)C/C(=C\c3cccc(OC)c3)C2=O)c1
InChIInChI=1S/C28H27NO3/c1-31-26-12-6-10-22(16-26)14-24-19-29(18-21-8-4-3-5-9-21)20-25(28(24)30)15-23-11-7-13-27(17-23)32-2/h3-17H,18-20H2,1-2H3/p+1/b24-14+,25-15+
InChIKeyAIQWHIYOLDHKFR-KOJZRSEWSA-O
XLogP3.84
TPSA39.97 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.54
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

(3Z,5E)-1-ethyl-3,5-bis[(3-hydroxyphenyl)methylidene]piperidin-1-ium-4-one
CID 8858585
(2E)-2-benzylidene-5-[(3,5-dimethoxyphenyl)methylidene]cyclopentan-1-one
CID 154112357
(3E)-1-ethyl-3,5-bis[(4-methoxyphenyl)methylidene]piperidin-1-ium-4-one
CID 6993742
2-[(3-methoxyphenyl)methylidene]-5-methylidenecyclopentan-1-one
CID 67064982
(3Z,5E)-1-(cyclopropylmethyl)-3,5-bis[(3-methoxyphenyl)methylidene]piperidin-4-one
CID 51129084
2-[(2-methoxyphenyl)methylidene]-6-[(3-methoxyphenyl)methylidene]-4-methylcyclohexan-1-one
CID 2933904
1-benzyl-5-[(3-methoxyphenyl)methylidene]imidazolidine-2,4-dione
CID 76801340
(2Z)-2-[(3-methoxyphenyl)methylidene]-4-phenoxycyclohexan-1-one
CID 68642752
2-imino-5-[(3-methoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 171128369
(2E,5E)-2-[(3-bromophenyl)methylidene]-5-[(3,5-dimethoxyphenyl)methylidene]cyclopentan-1-one
CID 118366091
2-[(3-methoxyphenyl)methylidene]-1H-indol-3-one
CID 4773519
benzaldehyde;2-(3-methoxyphenyl)ethanamine
CID 89401887

Frequently Asked Questions

What is the IUPAC name of (3E,5E)-1-benzyl-3,5-bis[(3-methoxyphenyl)methylidene]piperidin-1-ium-4-one?
The IUPAC name of (3E,5E)-1-benzyl-3,5-bis[(3-methoxyphenyl)methylidene]piperidin-1-ium-4-one (CID 2388260) is (3E,5E)-1-benzyl-3,5-bis[(3-methoxyphenyl)methylidene]piperidin-1-ium-4-one.
What is the SMILES notation for (3E,5E)-1-benzyl-3,5-bis[(3-methoxyphenyl)methylidene]piperidin-1-ium-4-one?
The canonical SMILES for (3E,5E)-1-benzyl-3,5-bis[(3-methoxyphenyl)methylidene]piperidin-1-ium-4-one is COc1cccc(/C=C2\C[NH+](Cc3ccccc3)C/C(=C\c3cccc(OC)c3)C2=O)c1.
What is the InChIKey of (3E,5E)-1-benzyl-3,5-bis[(3-methoxyphenyl)methylidene]piperidin-1-ium-4-one?
The InChIKey is AIQWHIYOLDHKFR-KOJZRSEWSA-O. The full InChI is InChI=1S/C28H27NO3/c1-31-26-12-6-10-22(16-26)14-24-19-29(18-21-8-4-3-5-9-21)20-25(28(24)30)15-23-11-7-13-27(17-23)32-2/h3-17H,18-20H2,1-2H3/p+1/b24-14+,25-15+.
What are the key properties of (3E,5E)-1-benzyl-3,5-bis[(3-methoxyphenyl)methylidene]piperidin-1-ium-4-one?
(3E,5E)-1-benzyl-3,5-bis[(3-methoxyphenyl)methylidene]piperidin-1-ium-4-one has a molecular weight of 426.54 g/mol, XLogP of 3.84, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5E)-1-benzyl-3,5-bis[(3-methoxyphenyl)methylidene]piperidin-1-ium-4-one is sourced from PubChem (CID 2388260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).