(3E)-3-[2-[3-(benzylamino)propoxyimino]propylidene]-1-(4-methoxyphenyl)-4-phenylazetidin-2-one

C29H31N3O3 — CID 154198562

IUPAC(3E)-3-[2-[3-(benzylamino)propoxyimino]propylidene]-1-(4-methoxyphenyl)-4-phenylazetidin-2-one
SMILESCOc1ccc(N2C(=O)/C(=C/C(C)=NOCCCNCc3ccccc3)C2c2ccccc2)cc1
InChIInChI=1S/C29H31N3O3/c1-22(31-35-19-9-18-30-21-23-10-5-3-6-11-23)20-27-28(24-12-7-4-8-13-24)32(29(27)33)25-14-16-26(34-2)17-15-25/h3-8,10-17,20,28,30H,9,18-19,21H2,1-2H3/b27-20+,31-22?
InChIKeyHZTPRHMEADMIDD-JHMAFBPSSA-N
MW469.59 g/mol
LogP5.28
Rot. Bonds11

About (3E)-3-[2-[3-(benzylamino)propoxyimino]propylidene]-1-(4-methoxyphenyl)-4-phenylazetidin-2-one

(3E)-3-[2-[3-(benzylamino)propoxyimino]propylidene]-1-(4-methoxyphenyl)-4-phenylazetidin-2-one (PubChem CID 154198562) has the molecular formula C29H31N3O3 and a molecular weight of 469.59 g/mol. Its IUPAC name is (3E)-3-[2-[3-(benzylamino)propoxyimino]propylidene]-1-(4-methoxyphenyl)-4-phenylazetidin-2-one.

Molecular Properties

Compound Name(3E)-3-[2-[3-(benzylamino)propoxyimino]propylidene]-1-(4-methoxyphenyl)-4-phenylazetidin-2-one
PubChem CID154198562
Molecular FormulaC29H31N3O3
Molecular Weight469.59 g/mol
Exact Mass469.24
IUPAC Name(3E)-3-[2-[3-(benzylamino)propoxyimino]propylidene]-1-(4-methoxyphenyl)-4-phenylazetidin-2-one
SMILESCOc1ccc(N2C(=O)/C(=C/C(C)=NOCCCNCc3ccccc3)C2c2ccccc2)cc1
InChIInChI=1S/C29H31N3O3/c1-22(31-35-19-9-18-30-21-23-10-5-3-6-11-23)20-27-28(24-12-7-4-8-13-24)32(29(27)33)25-14-16-26(34-2)17-15-25/h3-8,10-17,20,28,30H,9,18-19,21H2,1-2H3/b27-20+,31-22?
InChIKeyHZTPRHMEADMIDD-JHMAFBPSSA-N
XLogP5.28
TPSA63.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.59
LogP ≤ 55.28
H-Bond Donors ≤ 51
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

(3E)-3-[2-[2-[benzyl(methyl)amino]ethoxyimino]propylidene]-1-(4-methoxyphenyl)-4-phenylazetidin-2-one
CID 88605295
3-[2-[3-[bis(prop-2-enyl)amino]propoxyimino]propylidene]-1-(4-methoxyphenyl)-4-phenylazetidin-2-one
CID 54212469
methyl 4-[(3E)-3-[(2E)-2-[3-(dibutylamino)propoxyimino]propylidene]-2-oxo-4-phenylazetidin-1-yl]benzoate
CID 23035647
3-[2-(3-morpholin-4-ylpropoxyimino)propylidene]-1,4-diphenylazetidin-2-one
CID 173391050
methyl 4-[3-[2-[3-(ethylamino)heptoxyimino]propylidene]-2-oxo-4-phenylazetidin-1-yl]benzoate
CID 173388632
(3E)-3-[2-(8-aminododecan-3-yloxyimino)propylidene]-1-(4-methoxyphenyl)-4-phenylazetidin-2-one
CID 88611973
(3Z)-3-benzylidene-1-(4-methoxyphenyl)-4-phenylazetidin-2-one
CID 10640985
(3Z,4R)-1-(4-methoxyphenyl)-4-phenyl-3-prop-2-enylideneazetidin-2-one
CID 101494314
(3E)-1-(2-methylphenyl)-3-[(2E)-2-(3-morpholin-4-ylpropoxyimino)propylidene]-4-phenylazetidin-2-one
CID 88605202
(3E)-1,4-bis(4-methoxyphenyl)-3-prop-2-enylideneazetidin-2-one
CID 100929846
4-benzylimino-1-(4-methoxyphenyl)-5-phenylimidazolidin-2-one
CID 135581773
[(3Z)-3-ethylidene-1-(4-methoxyphenyl)-4-oxoazetidin-2-yl] acetate
CID 12050447

Frequently Asked Questions

What is the IUPAC name of (3E)-3-[2-[3-(benzylamino)propoxyimino]propylidene]-1-(4-methoxyphenyl)-4-phenylazetidin-2-one?
The IUPAC name of (3E)-3-[2-[3-(benzylamino)propoxyimino]propylidene]-1-(4-methoxyphenyl)-4-phenylazetidin-2-one (CID 154198562) is (3E)-3-[2-[3-(benzylamino)propoxyimino]propylidene]-1-(4-methoxyphenyl)-4-phenylazetidin-2-one.
What is the SMILES notation for (3E)-3-[2-[3-(benzylamino)propoxyimino]propylidene]-1-(4-methoxyphenyl)-4-phenylazetidin-2-one?
The canonical SMILES for (3E)-3-[2-[3-(benzylamino)propoxyimino]propylidene]-1-(4-methoxyphenyl)-4-phenylazetidin-2-one is COc1ccc(N2C(=O)/C(=C/C(C)=NOCCCNCc3ccccc3)C2c2ccccc2)cc1.
What is the InChIKey of (3E)-3-[2-[3-(benzylamino)propoxyimino]propylidene]-1-(4-methoxyphenyl)-4-phenylazetidin-2-one?
The InChIKey is HZTPRHMEADMIDD-JHMAFBPSSA-N. The full InChI is InChI=1S/C29H31N3O3/c1-22(31-35-19-9-18-30-21-23-10-5-3-6-11-23)20-27-28(24-12-7-4-8-13-24)32(29(27)33)25-14-16-26(34-2)17-15-25/h3-8,10-17,20,28,30H,9,18-19,21H2,1-2H3/b27-20+,31-22?.
What are the key properties of (3E)-3-[2-[3-(benzylamino)propoxyimino]propylidene]-1-(4-methoxyphenyl)-4-phenylazetidin-2-one?
(3E)-3-[2-[3-(benzylamino)propoxyimino]propylidene]-1-(4-methoxyphenyl)-4-phenylazetidin-2-one has a molecular weight of 469.59 g/mol, XLogP of 5.28, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[2-[3-(benzylamino)propoxyimino]propylidene]-1-(4-methoxyphenyl)-4-phenylazetidin-2-one is sourced from PubChem (CID 154198562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).