ethyl (E)-4-(4-cyano-N-methylanilino)but-2-enoate

C14H16N2O2 — CID 80549808

IUPACethyl (E)-4-(4-cyano-N-methylanilino)but-2-enoate
SMILESCCOC(=O)/C=C/CN(C)c1ccc(C#N)cc1
InChIInChI=1S/C14H16N2O2/c1-3-18-14(17)5-4-10-16(2)13-8-6-12(11-15)7-9-13/h4-9H,3,10H2,1-2H3/b5-4+
InChIKeyVZHLXEJWZPHDJZ-SNAWJCMRSA-N
MW244.29 g/mol
LogP2.11
Rot. Bonds5

About ethyl (E)-4-(4-cyano-N-methylanilino)but-2-enoate

ethyl (E)-4-(4-cyano-N-methylanilino)but-2-enoate (PubChem CID 80549808) has the molecular formula C14H16N2O2 and a molecular weight of 244.29 g/mol. Its IUPAC name is ethyl (E)-4-(4-cyano-N-methylanilino)but-2-enoate.

Molecular Properties

Compound Nameethyl (E)-4-(4-cyano-N-methylanilino)but-2-enoate
PubChem CID80549808
Molecular FormulaC14H16N2O2
Molecular Weight244.29 g/mol
Exact Mass244.12
IUPAC Nameethyl (E)-4-(4-cyano-N-methylanilino)but-2-enoate
SMILESCCOC(=O)/C=C/CN(C)c1ccc(C#N)cc1
InChIInChI=1S/C14H16N2O2/c1-3-18-14(17)5-4-10-16(2)13-8-6-12(11-15)7-9-13/h4-9H,3,10H2,1-2H3/b5-4+
InChIKeyVZHLXEJWZPHDJZ-SNAWJCMRSA-N
XLogP2.11
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze ethyl (E)-4-(4-cyano-N-methylanilino)but-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 3-(4-cyano-N-methylanilino)-2-methylpropanoate
CID 62980813
4-[but-2-enyl(methyl)amino]benzonitrile
CID 76979859
ethyl 2-(4-cyano-N-methylanilino)butanoate
CID 64660938
ethyl (E)-4-(5-cyano-2-methylanilino)but-2-enoate
CID 80548112
methyl 4-(4-cyano-N-methylanilino)-2-methylbut-2-enoate
CID 77074180
sodium;ethyl (E)-4-(dimethylamino)but-2-enoate;hydroxide
CID 174912002
ethyl 3-(2-amino-5-cyanophenyl)prop-2-enoate
CID 169480310
(E)-4-(N,4-dimethylanilino)but-2-enoic acid
CID 62341561
ethyl 2-[(4-cyanophenyl)hydrazinylidene]acetate
CID 175981441
ethyl (E)-4-(2-cyanopyrrol-1-yl)but-2-enoate
CID 114650558
4-[2-(4-cyano-N-methylanilino)ethyl-methylamino]benzonitrile
CID 46837999
ethyl 4-(azanylidyne(113C)methyl)benzoate
CID 10442221

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-4-(4-cyano-N-methylanilino)but-2-enoate?
The IUPAC name of ethyl (E)-4-(4-cyano-N-methylanilino)but-2-enoate (CID 80549808) is ethyl (E)-4-(4-cyano-N-methylanilino)but-2-enoate.
What is the SMILES notation for ethyl (E)-4-(4-cyano-N-methylanilino)but-2-enoate?
The canonical SMILES for ethyl (E)-4-(4-cyano-N-methylanilino)but-2-enoate is CCOC(=O)/C=C/CN(C)c1ccc(C#N)cc1.
What is the InChIKey of ethyl (E)-4-(4-cyano-N-methylanilino)but-2-enoate?
The InChIKey is VZHLXEJWZPHDJZ-SNAWJCMRSA-N. The full InChI is InChI=1S/C14H16N2O2/c1-3-18-14(17)5-4-10-16(2)13-8-6-12(11-15)7-9-13/h4-9H,3,10H2,1-2H3/b5-4+.
What are the key properties of ethyl (E)-4-(4-cyano-N-methylanilino)but-2-enoate?
ethyl (E)-4-(4-cyano-N-methylanilino)but-2-enoate has a molecular weight of 244.29 g/mol, XLogP of 2.11, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-4-(4-cyano-N-methylanilino)but-2-enoate is sourced from PubChem (CID 80549808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).