[2-[[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl] (E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoate

C17H19N3O5 — CID 8884843

IUPAC[2-[[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl] (E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoate
SMILESCCOc1ccc(/C=C(\C#N)C(=O)OCC(=O)NCC(=O)NC)cc1
InChIInChI=1S/C17H19N3O5/c1-3-24-14-6-4-12(5-7-14)8-13(9-18)17(23)25-11-16(22)20-10-15(21)19-2/h4-8H,3,10-11H2,1-2H3,(H,19,21)(H,20,22)/b13-8+
InChIKeyTWVUPRMSELCUJX-MDWZMJQESA-N
MW345.36 g/mol
LogP0.40
Rot. Bonds8

About [2-[[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl] (E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoate

[2-[[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl] (E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoate (PubChem CID 8884843) has the molecular formula C17H19N3O5 and a molecular weight of 345.36 g/mol. Its IUPAC name is [2-[[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl] (E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-[[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl] (E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoate
PubChem CID8884843
Molecular FormulaC17H19N3O5
Molecular Weight345.36 g/mol
Exact Mass345.13
IUPAC Name[2-[[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl] (E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoate
SMILESCCOc1ccc(/C=C(\C#N)C(=O)OCC(=O)NCC(=O)NC)cc1
InChIInChI=1S/C17H19N3O5/c1-3-24-14-6-4-12(5-7-14)8-13(9-18)17(23)25-11-16(22)20-10-15(21)19-2/h4-8H,3,10-11H2,1-2H3,(H,19,21)(H,20,22)/b13-8+
InChIKeyTWVUPRMSELCUJX-MDWZMJQESA-N
XLogP0.40
TPSA117.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.36
LogP ≤ 50.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [2-[[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl] (E)-2-cyano-3-(4-ethoxyphenyl)prop-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

methyl 2-cyano-3-(4-ethoxyphenyl)prop-2-enoate
CID 3512526
[2-(2,6-difluoroanilino)-2-oxoethyl] (E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoate
CID 7537734
[2-(3-methylanilino)-2-oxoethyl] (E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoate
CID 7537715
[(1R)-1-cyanoethyl] (E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoate
CID 8884672
[2-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate
CID 7868289
[2-(2-chloro-4-methylanilino)-2-oxoethyl] (E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoate
CID 7537749
[2-(4-chloro-2-methylanilino)-2-oxoethyl] (E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoate
CID 7537484
[2-(4-bromophenyl)-2-oxoethyl] (E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoate
CID 8884482
[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] (E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoate
CID 7537510
[2-(4-ethoxyphenyl)-2-oxoethyl] (E)-2-cyano-3-(4-propan-2-ylphenyl)prop-2-enoate
CID 8880390
2-cyano-3-(4-ethoxyphenyl)prop-2-enoic acid
CID 3557192
[2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] (E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoate
CID 7537702

Frequently Asked Questions

What is the IUPAC name of [2-[[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl] (E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoate?
The IUPAC name of [2-[[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl] (E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoate (CID 8884843) is [2-[[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl] (E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoate.
What is the SMILES notation for [2-[[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl] (E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoate?
The canonical SMILES for [2-[[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl] (E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoate is CCOc1ccc(/C=C(\C#N)C(=O)OCC(=O)NCC(=O)NC)cc1.
What is the InChIKey of [2-[[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl] (E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoate?
The InChIKey is TWVUPRMSELCUJX-MDWZMJQESA-N. The full InChI is InChI=1S/C17H19N3O5/c1-3-24-14-6-4-12(5-7-14)8-13(9-18)17(23)25-11-16(22)20-10-15(21)19-2/h4-8H,3,10-11H2,1-2H3,(H,19,21)(H,20,22)/b13-8+.
What are the key properties of [2-[[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl] (E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoate?
[2-[[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl] (E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoate has a molecular weight of 345.36 g/mol, XLogP of 0.40, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl] (E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoate is sourced from PubChem (CID 8884843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).