methyl 2-[[(E)-benzylideneamino]-(3-ethoxy-3-oxopropanoyl)amino]benzoate

C20H20N2O5 — CID 87254958

IUPACmethyl 2-[[(E)-benzylideneamino]-(3-ethoxy-3-oxopropanoyl)amino]benzoate
SMILESCCOC(=O)CC(=O)N(/N=C/c1ccccc1)c1ccccc1C(=O)OC
InChIInChI=1S/C20H20N2O5/c1-3-27-19(24)13-18(23)22(21-14-15-9-5-4-6-10-15)17-12-8-7-11-16(17)20(25)26-2/h4-12,14H,3,13H2,1-2H3/b21-14+
InChIKeyWSTJLKMTORXURL-KGENOOAVSA-N
MW368.39 g/mol
LogP2.79
Rot. Bonds7

About methyl 2-[[(E)-benzylideneamino]-(3-ethoxy-3-oxopropanoyl)amino]benzoate

methyl 2-[[(E)-benzylideneamino]-(3-ethoxy-3-oxopropanoyl)amino]benzoate (PubChem CID 87254958) has the molecular formula C20H20N2O5 and a molecular weight of 368.39 g/mol. Its IUPAC name is methyl 2-[[(E)-benzylideneamino]-(3-ethoxy-3-oxopropanoyl)amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[(E)-benzylideneamino]-(3-ethoxy-3-oxopropanoyl)amino]benzoate
PubChem CID87254958
Molecular FormulaC20H20N2O5
Molecular Weight368.39 g/mol
Exact Mass368.14
IUPAC Namemethyl 2-[[(E)-benzylideneamino]-(3-ethoxy-3-oxopropanoyl)amino]benzoate
SMILESCCOC(=O)CC(=O)N(/N=C/c1ccccc1)c1ccccc1C(=O)OC
InChIInChI=1S/C20H20N2O5/c1-3-27-19(24)13-18(23)22(21-14-15-9-5-4-6-10-15)17-12-8-7-11-16(17)20(25)26-2/h4-12,14H,3,13H2,1-2H3/b21-14+
InChIKeyWSTJLKMTORXURL-KGENOOAVSA-N
XLogP2.79
TPSA85.27 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.39
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze methyl 2-[[(E)-benzylideneamino]-(3-ethoxy-3-oxopropanoyl)amino]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 2-[[(E)-benzylideneamino]-(3-methoxy-3-oxopropanoyl)amino]benzoate
CID 59168805
methyl 3-[(benzylideneamino)-(3-ethoxy-3-oxopropanoyl)amino]thiophene-2-carboxylate
CID 67063420
methyl 2-[acetyl-(4-ethoxy-4-oxobutyl)amino]benzoate
CID 139237456
ethyl acetate;(E)-N-methoxy-1-phenylmethanimine
CID 174391278
ethyl N-(benzylideneamino)-N-(2-hydroxyethyl)carbamate
CID 57098744
methyl 2-[carbamoyl-[(2S)-1-ethoxy-1-oxo-3-phenylpropan-2-yl]amino]benzoate
CID 70351318
methyl 2-[(chloroamino)-ethoxyamino]benzoate
CID 87552435
methyl 4-[(diphenylhydrazinylidene)methyl]benzoate
CID 5187336
azane;ethyl 2-(dimethylamino)benzoate
CID 70426390
methyl 2-(N-(2-chloroacetyl)anilino)benzoate
CID 13170986
di(113C)methyl benzene-1,2-dicarboxylate
CID 131668060
methyl 2-[methyl(prop-2-enyl)amino]benzoate
CID 60695038

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(E)-benzylideneamino]-(3-ethoxy-3-oxopropanoyl)amino]benzoate?
The IUPAC name of methyl 2-[[(E)-benzylideneamino]-(3-ethoxy-3-oxopropanoyl)amino]benzoate (CID 87254958) is methyl 2-[[(E)-benzylideneamino]-(3-ethoxy-3-oxopropanoyl)amino]benzoate.
What is the SMILES notation for methyl 2-[[(E)-benzylideneamino]-(3-ethoxy-3-oxopropanoyl)amino]benzoate?
The canonical SMILES for methyl 2-[[(E)-benzylideneamino]-(3-ethoxy-3-oxopropanoyl)amino]benzoate is CCOC(=O)CC(=O)N(/N=C/c1ccccc1)c1ccccc1C(=O)OC.
What is the InChIKey of methyl 2-[[(E)-benzylideneamino]-(3-ethoxy-3-oxopropanoyl)amino]benzoate?
The InChIKey is WSTJLKMTORXURL-KGENOOAVSA-N. The full InChI is InChI=1S/C20H20N2O5/c1-3-27-19(24)13-18(23)22(21-14-15-9-5-4-6-10-15)17-12-8-7-11-16(17)20(25)26-2/h4-12,14H,3,13H2,1-2H3/b21-14+.
What are the key properties of methyl 2-[[(E)-benzylideneamino]-(3-ethoxy-3-oxopropanoyl)amino]benzoate?
methyl 2-[[(E)-benzylideneamino]-(3-ethoxy-3-oxopropanoyl)amino]benzoate has a molecular weight of 368.39 g/mol, XLogP of 2.79, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(E)-benzylideneamino]-(3-ethoxy-3-oxopropanoyl)amino]benzoate is sourced from PubChem (CID 87254958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).