(3E)-1-(2-methylphenyl)-3-[(2E)-2-(3-morpholin-4-ylpropoxyimino)propylidene]-4-phenylazetidin-2-one

C26H31N3O3 — CID 88605202

IUPAC(3E)-1-(2-methylphenyl)-3-[(2E)-2-(3-morpholin-4-ylpropoxyimino)propylidene]-4-phenylazetidin-2-one
SMILESCC(/C=C1/C(=O)N(c2ccccc2C)C1c1ccccc1)=N\OCCCN1CCOCC1
InChIInChI=1S/C26H31N3O3/c1-20-9-6-7-12-24(20)29-25(22-10-4-3-5-11-22)23(26(29)30)19-21(2)27-32-16-8-13-28-14-17-31-18-15-28/h3-7,9-12,19,25H,8,13-18H2,1-2H3/b23-19+,27-21+
InChIKeyJPDYUVJUGDQLCJ-NIYGBQSUSA-N
MW433.55 g/mol
LogP4.12
Rot. Bonds8

About (3E)-1-(2-methylphenyl)-3-[(2E)-2-(3-morpholin-4-ylpropoxyimino)propylidene]-4-phenylazetidin-2-one

(3E)-1-(2-methylphenyl)-3-[(2E)-2-(3-morpholin-4-ylpropoxyimino)propylidene]-4-phenylazetidin-2-one (PubChem CID 88605202) has the molecular formula C26H31N3O3 and a molecular weight of 433.55 g/mol. Its IUPAC name is (3E)-1-(2-methylphenyl)-3-[(2E)-2-(3-morpholin-4-ylpropoxyimino)propylidene]-4-phenylazetidin-2-one.

Molecular Properties

Compound Name(3E)-1-(2-methylphenyl)-3-[(2E)-2-(3-morpholin-4-ylpropoxyimino)propylidene]-4-phenylazetidin-2-one
PubChem CID88605202
Molecular FormulaC26H31N3O3
Molecular Weight433.55 g/mol
Exact Mass433.24
IUPAC Name(3E)-1-(2-methylphenyl)-3-[(2E)-2-(3-morpholin-4-ylpropoxyimino)propylidene]-4-phenylazetidin-2-one
SMILESCC(/C=C1/C(=O)N(c2ccccc2C)C1c1ccccc1)=N\OCCCN1CCOCC1
InChIInChI=1S/C26H31N3O3/c1-20-9-6-7-12-24(20)29-25(22-10-4-3-5-11-22)23(26(29)30)19-21(2)27-32-16-8-13-28-14-17-31-18-15-28/h3-7,9-12,19,25H,8,13-18H2,1-2H3/b23-19+,27-21+
InChIKeyJPDYUVJUGDQLCJ-NIYGBQSUSA-N
XLogP4.12
TPSA54.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.55
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[2-(3-morpholin-4-ylpropoxyimino)propylidene]-1,4-diphenylazetidin-2-one
CID 173391050
methyl 4-[(3E)-3-[(2E)-2-[3-(dibutylamino)propoxyimino]propylidene]-2-oxo-4-phenylazetidin-1-yl]benzoate
CID 23035647
(3R)-1-benzyl-3-methyl-3-(3-morpholin-4-ylpropoxy)indol-2-one
CID 92858081
4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-5-phenylpyrrolidine-2,3-dione
CID 3147706
(2S)-3-acetyl-4-hydroxy-2-(4-methylphenyl)-1-(3-morpholin-4-ylpropyl)-2H-pyrrol-5-one
CID 1130573
(4E,5S)-4-[hydroxy(phenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-5-phenylpyrrolidine-2,3-dione
CID 5447493
(4S)-3-methyl-5-(2-morpholin-4-ylethyl)-4-phenyl-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one
CID 26433298
(4S)-3-methyl-1-[[3-methyl-4-(3-morpholin-4-ylpropoxy)phenyl]methyl]-4-phenylimidazolidin-2-one
CID 142669150
4-[6-(2-methylphenoxy)hexyl]morpholine
CID 5114307
4-[(2,8-dimethylimidazo[1,2-a]pyridin-3-yl)-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)-5-phenylpyrrolidine-2,3-dione
CID 4589136
(2S)-3-(furan-2-carbonyl)-4-hydroxy-1-(3-morpholin-4-ylpropyl)-2-phenyl-2H-pyrrol-5-one
CID 1155121
3-(furan-2-carbonyl)-4-hydroxy-1-(3-morpholin-4-ylpropyl)-2-phenyl-2H-pyrrol-5-one
CID 3146487

Frequently Asked Questions

What is the IUPAC name of (3E)-1-(2-methylphenyl)-3-[(2E)-2-(3-morpholin-4-ylpropoxyimino)propylidene]-4-phenylazetidin-2-one?
The IUPAC name of (3E)-1-(2-methylphenyl)-3-[(2E)-2-(3-morpholin-4-ylpropoxyimino)propylidene]-4-phenylazetidin-2-one (CID 88605202) is (3E)-1-(2-methylphenyl)-3-[(2E)-2-(3-morpholin-4-ylpropoxyimino)propylidene]-4-phenylazetidin-2-one.
What is the SMILES notation for (3E)-1-(2-methylphenyl)-3-[(2E)-2-(3-morpholin-4-ylpropoxyimino)propylidene]-4-phenylazetidin-2-one?
The canonical SMILES for (3E)-1-(2-methylphenyl)-3-[(2E)-2-(3-morpholin-4-ylpropoxyimino)propylidene]-4-phenylazetidin-2-one is CC(/C=C1/C(=O)N(c2ccccc2C)C1c1ccccc1)=N\OCCCN1CCOCC1.
What is the InChIKey of (3E)-1-(2-methylphenyl)-3-[(2E)-2-(3-morpholin-4-ylpropoxyimino)propylidene]-4-phenylazetidin-2-one?
The InChIKey is JPDYUVJUGDQLCJ-NIYGBQSUSA-N. The full InChI is InChI=1S/C26H31N3O3/c1-20-9-6-7-12-24(20)29-25(22-10-4-3-5-11-22)23(26(29)30)19-21(2)27-32-16-8-13-28-14-17-31-18-15-28/h3-7,9-12,19,25H,8,13-18H2,1-2H3/b23-19+,27-21+.
What are the key properties of (3E)-1-(2-methylphenyl)-3-[(2E)-2-(3-morpholin-4-ylpropoxyimino)propylidene]-4-phenylazetidin-2-one?
(3E)-1-(2-methylphenyl)-3-[(2E)-2-(3-morpholin-4-ylpropoxyimino)propylidene]-4-phenylazetidin-2-one has a molecular weight of 433.55 g/mol, XLogP of 4.12, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-1-(2-methylphenyl)-3-[(2E)-2-(3-morpholin-4-ylpropoxyimino)propylidene]-4-phenylazetidin-2-one is sourced from PubChem (CID 88605202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).