3-[2-[3-[butyl(ethyl)amino]propoxyamino]prop-2-enylidene]-1-(4-fluorophenyl)-4-phenylazetidin-2-one

C27H34FN3O2 — CID 57230210

IUPAC3-[2-[3-[butyl(ethyl)amino]propoxyamino]prop-2-enylidene]-1-(4-fluorophenyl)-4-phenylazetidin-2-one
SMILESC=C(C=C1C(=O)N(c2ccc(F)cc2)C1c1ccccc1)NOCCCN(CC)CCCC
InChIInChI=1S/C27H34FN3O2/c1-4-6-17-30(5-2)18-10-19-33-29-21(3)20-25-26(22-11-8-7-9-12-22)31(27(25)32)24-15-13-23(28)14-16-24/h7-9,11-16,20,26,29H,3-6,10,17-19H2,1-2H3
InChIKeySDTUZIZNOYLQKM-UHFFFAOYSA-N
MW451.59 g/mol
LogP5.39
Rot. Bonds13

About 3-[2-[3-[butyl(ethyl)amino]propoxyamino]prop-2-enylidene]-1-(4-fluorophenyl)-4-phenylazetidin-2-one

3-[2-[3-[butyl(ethyl)amino]propoxyamino]prop-2-enylidene]-1-(4-fluorophenyl)-4-phenylazetidin-2-one (PubChem CID 57230210) has the molecular formula C27H34FN3O2 and a molecular weight of 451.59 g/mol. Its IUPAC name is 3-[2-[3-[butyl(ethyl)amino]propoxyamino]prop-2-enylidene]-1-(4-fluorophenyl)-4-phenylazetidin-2-one.

Molecular Properties

Compound Name3-[2-[3-[butyl(ethyl)amino]propoxyamino]prop-2-enylidene]-1-(4-fluorophenyl)-4-phenylazetidin-2-one
PubChem CID57230210
Molecular FormulaC27H34FN3O2
Molecular Weight451.59 g/mol
Exact Mass451.26
IUPAC Name3-[2-[3-[butyl(ethyl)amino]propoxyamino]prop-2-enylidene]-1-(4-fluorophenyl)-4-phenylazetidin-2-one
SMILESC=C(C=C1C(=O)N(c2ccc(F)cc2)C1c1ccccc1)NOCCCN(CC)CCCC
InChIInChI=1S/C27H34FN3O2/c1-4-6-17-30(5-2)18-10-19-33-29-21(3)20-25-26(22-11-8-7-9-12-22)31(27(25)32)24-15-13-23(28)14-16-24/h7-9,11-16,20,26,29H,3-6,10,17-19H2,1-2H3
InChIKeySDTUZIZNOYLQKM-UHFFFAOYSA-N
XLogP5.39
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.59
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

methyl 4-[(3E)-3-[(2E)-2-[3-(dibutylamino)propoxyimino]propylidene]-2-oxo-4-phenylazetidin-1-yl]benzoate
CID 23035647
3-[2-[3-[bis(prop-2-enyl)amino]propoxyimino]propylidene]-1-(4-methoxyphenyl)-4-phenylazetidin-2-one
CID 54212469
1-(4-fluorophenyl)-4-hydroxy-2-phenyl-3-propanoyl-2H-pyrrol-5-one
CID 108638122
(3E)-3-[2-[2-[benzyl(methyl)amino]ethoxyimino]propylidene]-1-(4-methoxyphenyl)-4-phenylazetidin-2-one
CID 88605295
(4E)-4-[(4-butoxyphenyl)-hydroxymethylidene]-1-[2-(diethylamino)ethyl]-5-(4-fluorophenyl)pyrrolidine-2,3-dione
CID 18812036
methyl 4-[3-[2-[3-(ethylamino)heptoxyimino]propylidene]-2-oxo-4-phenylazetidin-1-yl]benzoate
CID 173388632
(4Z)-1-[2-(diethylamino)ethyl]-5-(4-fluorophenyl)-4-[hydroxy-(4-pentoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 108601642
(3E)-3-[2-[3-(benzylamino)propoxyimino]propylidene]-1-(4-methoxyphenyl)-4-phenylazetidin-2-one
CID 154198562
(3Z,4R)-1-(4-methoxyphenyl)-4-phenyl-3-prop-2-enylideneazetidin-2-one
CID 101494314
1-(4-fluorophenyl)-4-[hydroxy(phenyl)methylidene]-5-phenylpyrrolidine-2,3-dione
CID 3818308
(4Z)-1-(4-fluorophenyl)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione
CID 108711826
(4Z)-5-(4-fluorophenyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]-1-phenylpyrrolidine-2,3-dione
CID 108642386

Frequently Asked Questions

What is the IUPAC name of 3-[2-[3-[butyl(ethyl)amino]propoxyamino]prop-2-enylidene]-1-(4-fluorophenyl)-4-phenylazetidin-2-one?
The IUPAC name of 3-[2-[3-[butyl(ethyl)amino]propoxyamino]prop-2-enylidene]-1-(4-fluorophenyl)-4-phenylazetidin-2-one (CID 57230210) is 3-[2-[3-[butyl(ethyl)amino]propoxyamino]prop-2-enylidene]-1-(4-fluorophenyl)-4-phenylazetidin-2-one.
What is the SMILES notation for 3-[2-[3-[butyl(ethyl)amino]propoxyamino]prop-2-enylidene]-1-(4-fluorophenyl)-4-phenylazetidin-2-one?
The canonical SMILES for 3-[2-[3-[butyl(ethyl)amino]propoxyamino]prop-2-enylidene]-1-(4-fluorophenyl)-4-phenylazetidin-2-one is C=C(C=C1C(=O)N(c2ccc(F)cc2)C1c1ccccc1)NOCCCN(CC)CCCC.
What is the InChIKey of 3-[2-[3-[butyl(ethyl)amino]propoxyamino]prop-2-enylidene]-1-(4-fluorophenyl)-4-phenylazetidin-2-one?
The InChIKey is SDTUZIZNOYLQKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34FN3O2/c1-4-6-17-30(5-2)18-10-19-33-29-21(3)20-25-26(22-11-8-7-9-12-22)31(27(25)32)24-15-13-23(28)14-16-24/h7-9,11-16,20,26,29H,3-6,10,17-19H2,1-2H3.
What are the key properties of 3-[2-[3-[butyl(ethyl)amino]propoxyamino]prop-2-enylidene]-1-(4-fluorophenyl)-4-phenylazetidin-2-one?
3-[2-[3-[butyl(ethyl)amino]propoxyamino]prop-2-enylidene]-1-(4-fluorophenyl)-4-phenylazetidin-2-one has a molecular weight of 451.59 g/mol, XLogP of 5.39, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[3-[butyl(ethyl)amino]propoxyamino]prop-2-enylidene]-1-(4-fluorophenyl)-4-phenylazetidin-2-one is sourced from PubChem (CID 57230210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).