ethyl (E)-3-(N-[(E)-benzylideneamino]-4-methoxyanilino)-2-cyanoprop-2-enoate

C20H19N3O3 — CID 134122180

IUPACethyl (E)-3-(N-[(E)-benzylideneamino]-4-methoxyanilino)-2-cyanoprop-2-enoate
SMILESCCOC(=O)/C(C#N)=C/N(/N=C/c1ccccc1)c1ccc(OC)cc1
InChIInChI=1S/C20H19N3O3/c1-3-26-20(24)17(13-21)15-23(18-9-11-19(25-2)12-10-18)22-14-16-7-5-4-6-8-16/h4-12,14-15H,3H2,1-2H3/b17-15+,22-14+
InChIKeyDVWSFKOPQIYUKA-ZXZUAFGUSA-N
MW349.39 g/mol
LogP3.51
Rot. Bonds7

About ethyl (E)-3-(N-[(E)-benzylideneamino]-4-methoxyanilino)-2-cyanoprop-2-enoate

ethyl (E)-3-(N-[(E)-benzylideneamino]-4-methoxyanilino)-2-cyanoprop-2-enoate (PubChem CID 134122180) has the molecular formula C20H19N3O3 and a molecular weight of 349.39 g/mol. Its IUPAC name is ethyl (E)-3-(N-[(E)-benzylideneamino]-4-methoxyanilino)-2-cyanoprop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-(N-[(E)-benzylideneamino]-4-methoxyanilino)-2-cyanoprop-2-enoate
PubChem CID134122180
Molecular FormulaC20H19N3O3
Molecular Weight349.39 g/mol
Exact Mass349.14
IUPAC Nameethyl (E)-3-(N-[(E)-benzylideneamino]-4-methoxyanilino)-2-cyanoprop-2-enoate
SMILESCCOC(=O)/C(C#N)=C/N(/N=C/c1ccccc1)c1ccc(OC)cc1
InChIInChI=1S/C20H19N3O3/c1-3-26-20(24)17(13-21)15-23(18-9-11-19(25-2)12-10-18)22-14-16-7-5-4-6-8-16/h4-12,14-15H,3H2,1-2H3/b17-15+,22-14+
InChIKeyDVWSFKOPQIYUKA-ZXZUAFGUSA-N
XLogP3.51
TPSA74.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', '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 ethyl (E)-3-(N-[(E)-benzylideneamino]-4-methoxyanilino)-2-cyanoprop-2-enoate 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

Ethyl 2-cyano-3-[4-[(4-ethoxyphenyl)methylamino]phenyl]-2-propenoate
CID 107548
2-Propenoic acid, 2-cyano-3-(4-((4-ethoxyphenyl)methylamino)phenyl)-, ethyl ester
CID 6437324
ethyl (Z)-2-cyano-3-[4-(4-ethoxy-N-methylanilino)phenyl]prop-2-enoate
CID 20838862
3-Acetyl-1-(2-fluoro-4-phenylmethoxyphenyl)-5-methylpyridazin-4-one
CID 58072236
Methyl 1-(2-fluoro-4-phenylmethoxyphenyl)-5-methyl-4-oxopyridazine-3-carboxylate
CID 58072302
1-(2-Fluoro-4-phenylmethoxyphenyl)-5-methoxy-3-methylpyridazin-4-one
CID 67566671
3-Fluoro-5-[3-[[4-[2-(2-methoxyethoxy)prop-2-enylideneamino]phenoxy]methyl]-4-oxopyridazin-1-yl]benzonitrile
CID 144315574
N-benzyl-N-[(E)-benzylideneamino]-4-methoxyaniline
CID 13040537
ethyl 5-cyano-4-[(E)-2-(dimethylamino)ethenyl]-1-(4-methoxyphenyl)-6-oxopyridazine-3-carboxylate
CID 15193097
benzyl N-[4-[(3E)-5-cyano-3-ethylidene-2-[(E)-2-methyl-3-oxoprop-1-enyl]pyridazin-4-yl]oxy-3-fluorophenyl]carbamate
CID 143163712
N-[(E)-benzylideneamino]-4-methoxy-N-methylaniline
CID 11184057
4-[4-[(4-Cyanophenyl)methylideneamino]phenoxy]butyl prop-2-enoate
CID 20615367

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-(N-[(E)-benzylideneamino]-4-methoxyanilino)-2-cyanoprop-2-enoate?
The IUPAC name of ethyl (E)-3-(N-[(E)-benzylideneamino]-4-methoxyanilino)-2-cyanoprop-2-enoate (CID 134122180) is ethyl (E)-3-(N-[(E)-benzylideneamino]-4-methoxyanilino)-2-cyanoprop-2-enoate.
What is the SMILES notation for ethyl (E)-3-(N-[(E)-benzylideneamino]-4-methoxyanilino)-2-cyanoprop-2-enoate?
The canonical SMILES for ethyl (E)-3-(N-[(E)-benzylideneamino]-4-methoxyanilino)-2-cyanoprop-2-enoate is CCOC(=O)/C(C#N)=C/N(/N=C/c1ccccc1)c1ccc(OC)cc1.
What is the InChIKey of ethyl (E)-3-(N-[(E)-benzylideneamino]-4-methoxyanilino)-2-cyanoprop-2-enoate?
The InChIKey is DVWSFKOPQIYUKA-ZXZUAFGUSA-N. The full InChI is InChI=1S/C20H19N3O3/c1-3-26-20(24)17(13-21)15-23(18-9-11-19(25-2)12-10-18)22-14-16-7-5-4-6-8-16/h4-12,14-15H,3H2,1-2H3/b17-15+,22-14+.
What are the key properties of ethyl (E)-3-(N-[(E)-benzylideneamino]-4-methoxyanilino)-2-cyanoprop-2-enoate?
ethyl (E)-3-(N-[(E)-benzylideneamino]-4-methoxyanilino)-2-cyanoprop-2-enoate has a molecular weight of 349.39 g/mol, XLogP of 3.51, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-(N-[(E)-benzylideneamino]-4-methoxyanilino)-2-cyanoprop-2-enoate is sourced from PubChem (CID 134122180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).