methyl 4-[3-[2-[3-(ethylamino)heptoxyimino]propylidene]-2-oxo-4-phenylazetidin-1-yl]benzoate

C29H37N3O4 — CID 173388632

IUPACmethyl 4-[3-[2-[3-(ethylamino)heptoxyimino]propylidene]-2-oxo-4-phenylazetidin-1-yl]benzoate
SMILESCCCCC(CCON=C(C)C=C1C(=O)N(c2ccc(C(=O)OC)cc2)C1c1ccccc1)NCC
InChIInChI=1S/C29H37N3O4/c1-5-7-13-24(30-6-2)18-19-36-31-21(3)20-26-27(22-11-9-8-10-12-22)32(28(26)33)25-16-14-23(15-17-25)29(34)35-4/h8-12,14-17,20,24,27,30H,5-7,13,18-19H2,1-4H3
InChIKeyWPEQJFAOYJTYCZ-UHFFFAOYSA-N
MW491.63 g/mol
LogP5.44
Rot. Bonds13

About methyl 4-[3-[2-[3-(ethylamino)heptoxyimino]propylidene]-2-oxo-4-phenylazetidin-1-yl]benzoate

methyl 4-[3-[2-[3-(ethylamino)heptoxyimino]propylidene]-2-oxo-4-phenylazetidin-1-yl]benzoate (PubChem CID 173388632) has the molecular formula C29H37N3O4 and a molecular weight of 491.63 g/mol. Its IUPAC name is methyl 4-[3-[2-[3-(ethylamino)heptoxyimino]propylidene]-2-oxo-4-phenylazetidin-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[3-[2-[3-(ethylamino)heptoxyimino]propylidene]-2-oxo-4-phenylazetidin-1-yl]benzoate
PubChem CID173388632
Molecular FormulaC29H37N3O4
Molecular Weight491.63 g/mol
Exact Mass491.28
IUPAC Namemethyl 4-[3-[2-[3-(ethylamino)heptoxyimino]propylidene]-2-oxo-4-phenylazetidin-1-yl]benzoate
SMILESCCCCC(CCON=C(C)C=C1C(=O)N(c2ccc(C(=O)OC)cc2)C1c1ccccc1)NCC
InChIInChI=1S/C29H37N3O4/c1-5-7-13-24(30-6-2)18-19-36-31-21(3)20-26-27(22-11-9-8-10-12-22)32(28(26)33)25-16-14-23(15-17-25)29(34)35-4/h8-12,14-17,20,24,27,30H,5-7,13,18-19H2,1-4H3
InChIKeyWPEQJFAOYJTYCZ-UHFFFAOYSA-N
XLogP5.44
TPSA80.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.63
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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'}

Analyze methyl 4-[3-[2-[3-(ethylamino)heptoxyimino]propylidene]-2-oxo-4-phenylazetidin-1-yl]benzoate 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

methyl 4-[(3E)-3-[(2E)-2-[3-(dibutylamino)propoxyimino]propylidene]-2-oxo-4-phenylazetidin-1-yl]benzoate
CID 23035647
(3E)-3-[2-[3-(benzylamino)propoxyimino]propylidene]-1-(4-methoxyphenyl)-4-phenylazetidin-2-one
CID 154198562
(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
(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
(3E)-1-(2-methylphenyl)-3-[(2E)-2-(3-morpholin-4-ylpropoxyimino)propylidene]-4-phenylazetidin-2-one
CID 88605202
ethyl 4-[3-[(Z)-N-hydroxy-C-(4-methoxyphenyl)carbonimidoyl]-4-methoxy-5-oxo-2-phenyl-2H-pyrrol-1-yl]benzoate
CID 58044873
methyl 4-[(1S)-6,7-diethoxy-3-oxo-1-phenyl-1,4-dihydroisoquinolin-2-yl]benzoate
CID 1426940
3-[2-[3-[butyl(ethyl)amino]propoxyamino]prop-2-enylidene]-1-(4-fluorophenyl)-4-phenylazetidin-2-one
CID 57230210
methyl 4-hydroxy-5-oxo-1,2-diphenyl-2H-pyrrole-3-carboxylate
CID 54736162
methyl 4-[(4Z)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzoate
CID 108598441

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-[2-[3-(ethylamino)heptoxyimino]propylidene]-2-oxo-4-phenylazetidin-1-yl]benzoate?
The IUPAC name of methyl 4-[3-[2-[3-(ethylamino)heptoxyimino]propylidene]-2-oxo-4-phenylazetidin-1-yl]benzoate (CID 173388632) is methyl 4-[3-[2-[3-(ethylamino)heptoxyimino]propylidene]-2-oxo-4-phenylazetidin-1-yl]benzoate.
What is the SMILES notation for methyl 4-[3-[2-[3-(ethylamino)heptoxyimino]propylidene]-2-oxo-4-phenylazetidin-1-yl]benzoate?
The canonical SMILES for methyl 4-[3-[2-[3-(ethylamino)heptoxyimino]propylidene]-2-oxo-4-phenylazetidin-1-yl]benzoate is CCCCC(CCON=C(C)C=C1C(=O)N(c2ccc(C(=O)OC)cc2)C1c1ccccc1)NCC.
What is the InChIKey of methyl 4-[3-[2-[3-(ethylamino)heptoxyimino]propylidene]-2-oxo-4-phenylazetidin-1-yl]benzoate?
The InChIKey is WPEQJFAOYJTYCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N3O4/c1-5-7-13-24(30-6-2)18-19-36-31-21(3)20-26-27(22-11-9-8-10-12-22)32(28(26)33)25-16-14-23(15-17-25)29(34)35-4/h8-12,14-17,20,24,27,30H,5-7,13,18-19H2,1-4H3.
What are the key properties of methyl 4-[3-[2-[3-(ethylamino)heptoxyimino]propylidene]-2-oxo-4-phenylazetidin-1-yl]benzoate?
methyl 4-[3-[2-[3-(ethylamino)heptoxyimino]propylidene]-2-oxo-4-phenylazetidin-1-yl]benzoate has a molecular weight of 491.63 g/mol, XLogP of 5.44, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-[2-[3-(ethylamino)heptoxyimino]propylidene]-2-oxo-4-phenylazetidin-1-yl]benzoate is sourced from PubChem (CID 173388632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).