ethyl 7-[(2-amino-2-oxoethyl)-methylamino]-2-cyano-5-phenylhepta-2,4,6-trienoate

C19H21N3O3 — CID 4692574

IUPACethyl 7-[(2-amino-2-oxoethyl)-methylamino]-2-cyano-5-phenylhepta-2,4,6-trienoate
SMILESCCOC(=O)C(C#N)=CC=C(C=CN(C)CC(N)=O)c1ccccc1
InChIInChI=1S/C19H21N3O3/c1-3-25-19(24)17(13-20)10-9-16(15-7-5-4-6-8-15)11-12-22(2)14-18(21)23/h4-12H,3,14H2,1-2H3,(H2,21,23)
InChIKeyUXUIUBKGAHIHCD-UHFFFAOYSA-N
MW339.40 g/mol
LogP2.01
Rot. Bonds8

About ethyl 7-[(2-amino-2-oxoethyl)-methylamino]-2-cyano-5-phenylhepta-2,4,6-trienoate

ethyl 7-[(2-amino-2-oxoethyl)-methylamino]-2-cyano-5-phenylhepta-2,4,6-trienoate (PubChem CID 4692574) has the molecular formula C19H21N3O3 and a molecular weight of 339.40 g/mol. Its IUPAC name is ethyl 7-[(2-amino-2-oxoethyl)-methylamino]-2-cyano-5-phenylhepta-2,4,6-trienoate.

Molecular Properties

Compound Nameethyl 7-[(2-amino-2-oxoethyl)-methylamino]-2-cyano-5-phenylhepta-2,4,6-trienoate
PubChem CID4692574
Molecular FormulaC19H21N3O3
Molecular Weight339.40 g/mol
Exact Mass339.16
IUPAC Nameethyl 7-[(2-amino-2-oxoethyl)-methylamino]-2-cyano-5-phenylhepta-2,4,6-trienoate
SMILESCCOC(=O)C(C#N)=CC=C(C=CN(C)CC(N)=O)c1ccccc1
InChIInChI=1S/C19H21N3O3/c1-3-25-19(24)17(13-20)10-9-16(15-7-5-4-6-8-15)11-12-22(2)14-18(21)23/h4-12H,3,14H2,1-2H3,(H2,21,23)
InChIKeyUXUIUBKGAHIHCD-UHFFFAOYSA-N
XLogP2.01
TPSA96.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.40
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 7-[(2-amino-2-oxoethyl)-methylamino]-2-cyano-5-phenylhepta-2,4,6-trienoate 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 (2E,4E)-2,6-dicyano-7-imino-5-phenylhepta-2,4,6-trienoate
CID 126419157
ethyl (E)-2-cyano-3-phenylsulfanylprop-2-enoate
CID 6081239
ethyl 5-cyano-2-(dimethylamino)-5-phenylpenta-2,4-dienoate
CID 54027283
(2E,4E)-2-cyano-5-(dimethylamino)-5-phenylpenta-2,4-dienamide
CID 99722458
2-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]benzoic acid
CID 139578032
ethyl 3-(2-benzoylanilino)-2-cyanoprop-2-enoate
CID 4652314
ethyl 3-(dimethylamino)-2-phenylprop-2-enoate
CID 57057517
ethyl 2-oxo-2-phenylacetate
CID 15349
ethyl (2E,4Z)-5-(4-chlorophenyl)-2-cyano-5-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]penta-2,4-dienoate
CID 27276451
ethyl (E,4Z)-2-cyano-4-(1,3,3-trimethylindol-2-ylidene)but-2-enoate
CID 9300451
ethyl (Z)-2-cyano-3-[2-[2-[2-[(Z)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]phenoxy]ethoxy]phenyl]prop-2-enoate
CID 10623831
ethyl (E)-2-cyano-3-[3-(dimethylcarbamoyl)anilino]prop-2-enoate
CID 17231934

Frequently Asked Questions

What is the IUPAC name of ethyl 7-[(2-amino-2-oxoethyl)-methylamino]-2-cyano-5-phenylhepta-2,4,6-trienoate?
The IUPAC name of ethyl 7-[(2-amino-2-oxoethyl)-methylamino]-2-cyano-5-phenylhepta-2,4,6-trienoate (CID 4692574) is ethyl 7-[(2-amino-2-oxoethyl)-methylamino]-2-cyano-5-phenylhepta-2,4,6-trienoate.
What is the SMILES notation for ethyl 7-[(2-amino-2-oxoethyl)-methylamino]-2-cyano-5-phenylhepta-2,4,6-trienoate?
The canonical SMILES for ethyl 7-[(2-amino-2-oxoethyl)-methylamino]-2-cyano-5-phenylhepta-2,4,6-trienoate is CCOC(=O)C(C#N)=CC=C(C=CN(C)CC(N)=O)c1ccccc1.
What is the InChIKey of ethyl 7-[(2-amino-2-oxoethyl)-methylamino]-2-cyano-5-phenylhepta-2,4,6-trienoate?
The InChIKey is UXUIUBKGAHIHCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O3/c1-3-25-19(24)17(13-20)10-9-16(15-7-5-4-6-8-15)11-12-22(2)14-18(21)23/h4-12H,3,14H2,1-2H3,(H2,21,23).
What are the key properties of ethyl 7-[(2-amino-2-oxoethyl)-methylamino]-2-cyano-5-phenylhepta-2,4,6-trienoate?
ethyl 7-[(2-amino-2-oxoethyl)-methylamino]-2-cyano-5-phenylhepta-2,4,6-trienoate has a molecular weight of 339.40 g/mol, XLogP of 2.01, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-[(2-amino-2-oxoethyl)-methylamino]-2-cyano-5-phenylhepta-2,4,6-trienoate is sourced from PubChem (CID 4692574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).