(3E)-3-[2-[2-[benzyl(methyl)amino]ethoxyimino]propylidene]-1-(4-methoxyphenyl)-4-phenylazetidin-2-one

C29H31N3O3 — CID 88605295

IUPAC(3E)-3-[2-[2-[benzyl(methyl)amino]ethoxyimino]propylidene]-1-(4-methoxyphenyl)-4-phenylazetidin-2-one
SMILESCOc1ccc(N2C(=O)/C(=C/C(C)=NOCCN(C)Cc3ccccc3)C2c2ccccc2)cc1
InChIInChI=1S/C29H31N3O3/c1-22(30-35-19-18-31(2)21-23-10-6-4-7-11-23)20-27-28(24-12-8-5-9-13-24)32(29(27)33)25-14-16-26(34-3)17-15-25/h4-17,20,28H,18-19,21H2,1-3H3/b27-20+,30-22?
InChIKeySEROEICNTMLQCK-NNNIKTLZSA-N
MW469.59 g/mol
LogP5.23
Rot. Bonds10

About (3E)-3-[2-[2-[benzyl(methyl)amino]ethoxyimino]propylidene]-1-(4-methoxyphenyl)-4-phenylazetidin-2-one

(3E)-3-[2-[2-[benzyl(methyl)amino]ethoxyimino]propylidene]-1-(4-methoxyphenyl)-4-phenylazetidin-2-one (PubChem CID 88605295) has the molecular formula C29H31N3O3 and a molecular weight of 469.59 g/mol. Its IUPAC name is (3E)-3-[2-[2-[benzyl(methyl)amino]ethoxyimino]propylidene]-1-(4-methoxyphenyl)-4-phenylazetidin-2-one.

Molecular Properties

Compound Name(3E)-3-[2-[2-[benzyl(methyl)amino]ethoxyimino]propylidene]-1-(4-methoxyphenyl)-4-phenylazetidin-2-one
PubChem CID88605295
Molecular FormulaC29H31N3O3
Molecular Weight469.59 g/mol
Exact Mass469.24
IUPAC Name(3E)-3-[2-[2-[benzyl(methyl)amino]ethoxyimino]propylidene]-1-(4-methoxyphenyl)-4-phenylazetidin-2-one
SMILESCOc1ccc(N2C(=O)/C(=C/C(C)=NOCCN(C)Cc3ccccc3)C2c2ccccc2)cc1
InChIInChI=1S/C29H31N3O3/c1-22(30-35-19-18-31(2)21-23-10-6-4-7-11-23)20-27-28(24-12-8-5-9-13-24)32(29(27)33)25-14-16-26(34-3)17-15-25/h4-17,20,28H,18-19,21H2,1-3H3/b27-20+,30-22?
InChIKeySEROEICNTMLQCK-NNNIKTLZSA-N
XLogP5.23
TPSA54.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.59
LogP ≤ 55.23
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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Frequently Asked Questions

What is the IUPAC name of (3E)-3-[2-[2-[benzyl(methyl)amino]ethoxyimino]propylidene]-1-(4-methoxyphenyl)-4-phenylazetidin-2-one?
The IUPAC name of (3E)-3-[2-[2-[benzyl(methyl)amino]ethoxyimino]propylidene]-1-(4-methoxyphenyl)-4-phenylazetidin-2-one (CID 88605295) is (3E)-3-[2-[2-[benzyl(methyl)amino]ethoxyimino]propylidene]-1-(4-methoxyphenyl)-4-phenylazetidin-2-one.
What is the SMILES notation for (3E)-3-[2-[2-[benzyl(methyl)amino]ethoxyimino]propylidene]-1-(4-methoxyphenyl)-4-phenylazetidin-2-one?
The canonical SMILES for (3E)-3-[2-[2-[benzyl(methyl)amino]ethoxyimino]propylidene]-1-(4-methoxyphenyl)-4-phenylazetidin-2-one is COc1ccc(N2C(=O)/C(=C/C(C)=NOCCN(C)Cc3ccccc3)C2c2ccccc2)cc1.
What is the InChIKey of (3E)-3-[2-[2-[benzyl(methyl)amino]ethoxyimino]propylidene]-1-(4-methoxyphenyl)-4-phenylazetidin-2-one?
The InChIKey is SEROEICNTMLQCK-NNNIKTLZSA-N. The full InChI is InChI=1S/C29H31N3O3/c1-22(30-35-19-18-31(2)21-23-10-6-4-7-11-23)20-27-28(24-12-8-5-9-13-24)32(29(27)33)25-14-16-26(34-3)17-15-25/h4-17,20,28H,18-19,21H2,1-3H3/b27-20+,30-22?.
What are the key properties of (3E)-3-[2-[2-[benzyl(methyl)amino]ethoxyimino]propylidene]-1-(4-methoxyphenyl)-4-phenylazetidin-2-one?
(3E)-3-[2-[2-[benzyl(methyl)amino]ethoxyimino]propylidene]-1-(4-methoxyphenyl)-4-phenylazetidin-2-one has a molecular weight of 469.59 g/mol, XLogP of 5.23, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[2-[2-[benzyl(methyl)amino]ethoxyimino]propylidene]-1-(4-methoxyphenyl)-4-phenylazetidin-2-one is sourced from PubChem (CID 88605295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).