ethyl 2-[N-[3-amino-2-[(3-methylphenyl)iminomethyl]but-2-enoyl]-3-cyano-4-(2,2-dimethylpropoxy)anilino]acetate

C28H34N4O4 — CID 142010268

IUPACethyl 2-[N-[3-amino-2-[(3-methylphenyl)iminomethyl]but-2-enoyl]-3-cyano-4-(2,2-dimethylpropoxy)anilino]acetate
SMILESCCOC(=O)CN(C(=O)C(/C=N/c1cccc(C)c1)=C(C)N)c1ccc(OCC(C)(C)C)c(C#N)c1
InChIInChI=1S/C28H34N4O4/c1-7-35-26(33)17-32(23-11-12-25(21(14-23)15-29)36-18-28(4,5)6)27(34)24(20(3)30)16-31-22-10-8-9-19(2)13-22/h8-14,16H,7,17-18,30H2,1-6H3/b24-20?,31-16+
InChIKeyUTIJAPZEOAZSAW-JNLUMOPUSA-N
MW490.60 g/mol
LogP4.82
Rot. Bonds9

About ethyl 2-[N-[3-amino-2-[(3-methylphenyl)iminomethyl]but-2-enoyl]-3-cyano-4-(2,2-dimethylpropoxy)anilino]acetate

ethyl 2-[N-[3-amino-2-[(3-methylphenyl)iminomethyl]but-2-enoyl]-3-cyano-4-(2,2-dimethylpropoxy)anilino]acetate (PubChem CID 142010268) has the molecular formula C28H34N4O4 and a molecular weight of 490.60 g/mol. Its IUPAC name is ethyl 2-[N-[3-amino-2-[(3-methylphenyl)iminomethyl]but-2-enoyl]-3-cyano-4-(2,2-dimethylpropoxy)anilino]acetate.

Molecular Properties

Compound Nameethyl 2-[N-[3-amino-2-[(3-methylphenyl)iminomethyl]but-2-enoyl]-3-cyano-4-(2,2-dimethylpropoxy)anilino]acetate
PubChem CID142010268
Molecular FormulaC28H34N4O4
Molecular Weight490.60 g/mol
Exact Mass490.26
IUPAC Nameethyl 2-[N-[3-amino-2-[(3-methylphenyl)iminomethyl]but-2-enoyl]-3-cyano-4-(2,2-dimethylpropoxy)anilino]acetate
SMILESCCOC(=O)CN(C(=O)C(/C=N/c1cccc(C)c1)=C(C)N)c1ccc(OCC(C)(C)C)c(C#N)c1
InChIInChI=1S/C28H34N4O4/c1-7-35-26(33)17-32(23-11-12-25(21(14-23)15-29)36-18-28(4,5)6)27(34)24(20(3)30)16-31-22-10-8-9-19(2)13-22/h8-14,16H,7,17-18,30H2,1-6H3/b24-20?,31-16+
InChIKeyUTIJAPZEOAZSAW-JNLUMOPUSA-N
XLogP4.82
TPSA118.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.60
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze ethyl 2-[N-[3-amino-2-[(3-methylphenyl)iminomethyl]but-2-enoyl]-3-cyano-4-(2,2-dimethylpropoxy)anilino]acetate 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

[(E)-3-[N-(carboxymethyl)-3-cyano-4-(2,2-dimethylpropoxy)anilino]-2-methanimidoyl-3-oxoprop-1-enyl]-(4-fluorophenyl)azanium
CID 142010262
2-[3-cyano-4-(2,2-dimethylpropoxy)-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]butanoic acid
CID 22228079
ethyl 2-(4-cyano-N,3-dimethylanilino)acetate
CID 81275854
ethyl 2-[2-cyano-4-(trifluoromethyl)phenoxy]acetate
CID 59825201
ethyl 4-[N-(cyanomethyl)-3-methylanilino]-4-oxobutanoate
CID 19439354
2-[3-cyano-4-(2,2-dimethylpropoxy)anilino]ethyl acetate
CID 21018334
ethyl 2-[2-cyano-4-[(E)-4-(diethylamino)-4-oxobut-2-en-2-yl]phenoxy]acetate
CID 11089222
2-[3-cyano-4-(2,2-dimethylpropoxy)-N-[2-[(4-fluoroanilino)methyl]-3-iminobutanoyl]anilino]ethyl acetate
CID 142010259
ethyl 2-[2-cyano-4-(2-hydroxyethyl)phenoxy]acetate
CID 18620086
ethyl 2-(2-cyano-5-methyl-N-propan-2-ylanilino)acetate
CID 62308708
ethyl 2-[4-cyano-N-(2-methoxyethyl)-3-methylanilino]acetate
CID 81281990
ethyl 2-[4-cyano-3-fluoro-N-(2-methoxyethyl)anilino]acetate
CID 115367316

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[N-[3-amino-2-[(3-methylphenyl)iminomethyl]but-2-enoyl]-3-cyano-4-(2,2-dimethylpropoxy)anilino]acetate?
The IUPAC name of ethyl 2-[N-[3-amino-2-[(3-methylphenyl)iminomethyl]but-2-enoyl]-3-cyano-4-(2,2-dimethylpropoxy)anilino]acetate (CID 142010268) is ethyl 2-[N-[3-amino-2-[(3-methylphenyl)iminomethyl]but-2-enoyl]-3-cyano-4-(2,2-dimethylpropoxy)anilino]acetate.
What is the SMILES notation for ethyl 2-[N-[3-amino-2-[(3-methylphenyl)iminomethyl]but-2-enoyl]-3-cyano-4-(2,2-dimethylpropoxy)anilino]acetate?
The canonical SMILES for ethyl 2-[N-[3-amino-2-[(3-methylphenyl)iminomethyl]but-2-enoyl]-3-cyano-4-(2,2-dimethylpropoxy)anilino]acetate is CCOC(=O)CN(C(=O)C(/C=N/c1cccc(C)c1)=C(C)N)c1ccc(OCC(C)(C)C)c(C#N)c1.
What is the InChIKey of ethyl 2-[N-[3-amino-2-[(3-methylphenyl)iminomethyl]but-2-enoyl]-3-cyano-4-(2,2-dimethylpropoxy)anilino]acetate?
The InChIKey is UTIJAPZEOAZSAW-JNLUMOPUSA-N. The full InChI is InChI=1S/C28H34N4O4/c1-7-35-26(33)17-32(23-11-12-25(21(14-23)15-29)36-18-28(4,5)6)27(34)24(20(3)30)16-31-22-10-8-9-19(2)13-22/h8-14,16H,7,17-18,30H2,1-6H3/b24-20?,31-16+.
What are the key properties of ethyl 2-[N-[3-amino-2-[(3-methylphenyl)iminomethyl]but-2-enoyl]-3-cyano-4-(2,2-dimethylpropoxy)anilino]acetate?
ethyl 2-[N-[3-amino-2-[(3-methylphenyl)iminomethyl]but-2-enoyl]-3-cyano-4-(2,2-dimethylpropoxy)anilino]acetate has a molecular weight of 490.60 g/mol, XLogP of 4.82, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[N-[3-amino-2-[(3-methylphenyl)iminomethyl]but-2-enoyl]-3-cyano-4-(2,2-dimethylpropoxy)anilino]acetate is sourced from PubChem (CID 142010268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).