3-[2-[3-[bis(prop-2-enyl)amino]propoxyimino]propylidene]-1-(4-methoxyphenyl)-4-phenylazetidin-2-one

C28H33N3O3 — CID 54212469

IUPAC3-[2-[3-[bis(prop-2-enyl)amino]propoxyimino]propylidene]-1-(4-methoxyphenyl)-4-phenylazetidin-2-one
SMILESC=CCN(CC=C)CCCON=C(C)C=C1C(=O)N(c2ccc(OC)cc2)C1c1ccccc1
InChIInChI=1S/C28H33N3O3/c1-5-17-30(18-6-2)19-10-20-34-29-22(3)21-26-27(23-11-8-7-9-12-23)31(28(26)32)24-13-15-25(33-4)16-14-24/h5-9,11-16,21,27H,1-2,10,17-20H2,3-4H3
InChIKeyPWWGSNFNXJNCSS-UHFFFAOYSA-N
MW459.59 g/mol
LogP5.17
Rot. Bonds13

About 3-[2-[3-[bis(prop-2-enyl)amino]propoxyimino]propylidene]-1-(4-methoxyphenyl)-4-phenylazetidin-2-one

3-[2-[3-[bis(prop-2-enyl)amino]propoxyimino]propylidene]-1-(4-methoxyphenyl)-4-phenylazetidin-2-one (PubChem CID 54212469) has the molecular formula C28H33N3O3 and a molecular weight of 459.59 g/mol. Its IUPAC name is 3-[2-[3-[bis(prop-2-enyl)amino]propoxyimino]propylidene]-1-(4-methoxyphenyl)-4-phenylazetidin-2-one.

Molecular Properties

Compound Name3-[2-[3-[bis(prop-2-enyl)amino]propoxyimino]propylidene]-1-(4-methoxyphenyl)-4-phenylazetidin-2-one
PubChem CID54212469
Molecular FormulaC28H33N3O3
Molecular Weight459.59 g/mol
Exact Mass459.25
IUPAC Name3-[2-[3-[bis(prop-2-enyl)amino]propoxyimino]propylidene]-1-(4-methoxyphenyl)-4-phenylazetidin-2-one
SMILESC=CCN(CC=C)CCCON=C(C)C=C1C(=O)N(c2ccc(OC)cc2)C1c1ccccc1
InChIInChI=1S/C28H33N3O3/c1-5-17-30(18-6-2)19-10-20-34-29-22(3)21-26-27(23-11-8-7-9-12-23)31(28(26)32)24-13-15-25(33-4)16-14-24/h5-9,11-16,21,27H,1-2,10,17-20H2,3-4H3
InChIKeyPWWGSNFNXJNCSS-UHFFFAOYSA-N
XLogP5.17
TPSA54.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.59
LogP ≤ 55.17
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-[2-[3-[bis(prop-2-enyl)amino]propoxyimino]propylidene]-1-(4-methoxyphenyl)-4-phenylazetidin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3E)-3-[2-[2-[benzyl(methyl)amino]ethoxyimino]propylidene]-1-(4-methoxyphenyl)-4-phenylazetidin-2-one
CID 88605295
(3E)-3-[2-[3-(benzylamino)propoxyimino]propylidene]-1-(4-methoxyphenyl)-4-phenylazetidin-2-one
CID 154198562
methyl 4-[(3E)-3-[(2E)-2-[3-(dibutylamino)propoxyimino]propylidene]-2-oxo-4-phenylazetidin-1-yl]benzoate
CID 23035647
(3E)-3-[2-(8-aminododecan-3-yloxyimino)propylidene]-1-(4-methoxyphenyl)-4-phenylazetidin-2-one
CID 88611973
3-[2-(3-morpholin-4-ylpropoxyimino)propylidene]-1,4-diphenylazetidin-2-one
CID 173391050
(3Z,4R)-1-(4-methoxyphenyl)-4-phenyl-3-prop-2-enylideneazetidin-2-one
CID 101494314
methyl 4-[3-[2-[3-(ethylamino)heptoxyimino]propylidene]-2-oxo-4-phenylazetidin-1-yl]benzoate
CID 173388632
(3Z)-3-benzylidene-1-(4-methoxyphenyl)-4-phenylazetidin-2-one
CID 10640985
(3E)-1,4-bis(4-methoxyphenyl)-3-prop-2-enylideneazetidin-2-one
CID 100929846
3-[2-[3-[butyl(ethyl)amino]propoxyamino]prop-2-enylidene]-1-(4-fluorophenyl)-4-phenylazetidin-2-one
CID 57230210
(3E)-1-(2-methylphenyl)-3-[(2E)-2-(3-morpholin-4-ylpropoxyimino)propylidene]-4-phenylazetidin-2-one
CID 88605202
(3S,4R)-3-ethenyl-1-(4-methoxyphenyl)-4-phenylazetidin-2-one
CID 14068192

Frequently Asked Questions

What is the IUPAC name of 3-[2-[3-[bis(prop-2-enyl)amino]propoxyimino]propylidene]-1-(4-methoxyphenyl)-4-phenylazetidin-2-one?
The IUPAC name of 3-[2-[3-[bis(prop-2-enyl)amino]propoxyimino]propylidene]-1-(4-methoxyphenyl)-4-phenylazetidin-2-one (CID 54212469) is 3-[2-[3-[bis(prop-2-enyl)amino]propoxyimino]propylidene]-1-(4-methoxyphenyl)-4-phenylazetidin-2-one.
What is the SMILES notation for 3-[2-[3-[bis(prop-2-enyl)amino]propoxyimino]propylidene]-1-(4-methoxyphenyl)-4-phenylazetidin-2-one?
The canonical SMILES for 3-[2-[3-[bis(prop-2-enyl)amino]propoxyimino]propylidene]-1-(4-methoxyphenyl)-4-phenylazetidin-2-one is C=CCN(CC=C)CCCON=C(C)C=C1C(=O)N(c2ccc(OC)cc2)C1c1ccccc1.
What is the InChIKey of 3-[2-[3-[bis(prop-2-enyl)amino]propoxyimino]propylidene]-1-(4-methoxyphenyl)-4-phenylazetidin-2-one?
The InChIKey is PWWGSNFNXJNCSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N3O3/c1-5-17-30(18-6-2)19-10-20-34-29-22(3)21-26-27(23-11-8-7-9-12-23)31(28(26)32)24-13-15-25(33-4)16-14-24/h5-9,11-16,21,27H,1-2,10,17-20H2,3-4H3.
What are the key properties of 3-[2-[3-[bis(prop-2-enyl)amino]propoxyimino]propylidene]-1-(4-methoxyphenyl)-4-phenylazetidin-2-one?
3-[2-[3-[bis(prop-2-enyl)amino]propoxyimino]propylidene]-1-(4-methoxyphenyl)-4-phenylazetidin-2-one has a molecular weight of 459.59 g/mol, XLogP of 5.17, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[3-[bis(prop-2-enyl)amino]propoxyimino]propylidene]-1-(4-methoxyphenyl)-4-phenylazetidin-2-one is sourced from PubChem (CID 54212469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).