[2-[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]anilino]-2-oxoethyl] 2-(2,2-dimethylpropanoylamino)propanoate

C21H28N2O6 — CID 18266680

IUPAC[2-[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]anilino]-2-oxoethyl] 2-(2,2-dimethylpropanoylamino)propanoate
SMILESCCOC(=O)/C=C/c1ccc(NC(=O)COC(=O)C(C)NC(=O)C(C)(C)C)cc1
InChIInChI=1S/C21H28N2O6/c1-6-28-18(25)12-9-15-7-10-16(11-8-15)23-17(24)13-29-19(26)14(2)22-20(27)21(3,4)5/h7-12,14H,6,13H2,1-5H3,(H,22,27)(H,23,24)/b12-9+
InChIKeyXNIGYNBEKHBHKQ-FMIVXFBMSA-N
MW404.46 g/mol
LogP2.30
Rot. Bonds8

About [2-[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]anilino]-2-oxoethyl] 2-(2,2-dimethylpropanoylamino)propanoate

[2-[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]anilino]-2-oxoethyl] 2-(2,2-dimethylpropanoylamino)propanoate (PubChem CID 18266680) has the molecular formula C21H28N2O6 and a molecular weight of 404.46 g/mol. Its IUPAC name is [2-[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]anilino]-2-oxoethyl] 2-(2,2-dimethylpropanoylamino)propanoate.

Molecular Properties

Compound Name[2-[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]anilino]-2-oxoethyl] 2-(2,2-dimethylpropanoylamino)propanoate
PubChem CID18266680
Molecular FormulaC21H28N2O6
Molecular Weight404.46 g/mol
Exact Mass404.19
IUPAC Name[2-[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]anilino]-2-oxoethyl] 2-(2,2-dimethylpropanoylamino)propanoate
SMILESCCOC(=O)/C=C/c1ccc(NC(=O)COC(=O)C(C)NC(=O)C(C)(C)C)cc1
InChIInChI=1S/C21H28N2O6/c1-6-28-18(25)12-9-15-7-10-16(11-8-15)23-17(24)13-29-19(26)14(2)22-20(27)21(3,4)5/h7-12,14H,6,13H2,1-5H3,(H,22,27)(H,23,24)/b12-9+
InChIKeyXNIGYNBEKHBHKQ-FMIVXFBMSA-N
XLogP2.30
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.46
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [2-[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]anilino]-2-oxoethyl] 2-(2,2-dimethylpropanoylamino)propanoate 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 (E)-3-[4-[(2-amino-2-methylpropanoyl)amino]phenyl]prop-2-enoate
CID 66931798
ethyl 3-[4-[(2-amino-2-methylpropanoyl)amino]phenyl]prop-2-enoate
CID 58866370
ethyl 3-[4-[(2-methyl-2-phenylpropanoyl)amino]phenyl]prop-2-enoate
CID 74542837
ethyl (E)-3-[4-[[2-[methyl(pentan-2-yl)amino]acetyl]amino]phenyl]prop-2-enoate
CID 46444897
[2-(4-methylanilino)-2-oxoethyl] (E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate
CID 2579057
[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 2-[3-(4-methoxyphenyl)prop-2-enoylamino]propanoate
CID 55326763
[2-oxo-2-(4-propan-2-ylanilino)ethyl] (E)-3-(4-fluorophenyl)prop-2-enoate
CID 7767397
(2-anilino-2-oxoethyl) 3-(4-methylphenyl)prop-2-enoate
CID 725024
[2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate
CID 2424936
ethyl (E)-3-[4-[(2-amino-3-methoxypropanoyl)amino]phenyl]prop-2-enoate
CID 81071877
ethyl (E)-3-[4-[[2-(2-methylphenyl)acetyl]amino]phenyl]prop-2-enoate
CID 27902551
[2-(4-ethylanilino)-2-oxoethyl] 3-(4-ethoxyphenyl)prop-2-enoate
CID 71953242

Frequently Asked Questions

What is the IUPAC name of [2-[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]anilino]-2-oxoethyl] 2-(2,2-dimethylpropanoylamino)propanoate?
The IUPAC name of [2-[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]anilino]-2-oxoethyl] 2-(2,2-dimethylpropanoylamino)propanoate (CID 18266680) is [2-[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]anilino]-2-oxoethyl] 2-(2,2-dimethylpropanoylamino)propanoate.
What is the SMILES notation for [2-[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]anilino]-2-oxoethyl] 2-(2,2-dimethylpropanoylamino)propanoate?
The canonical SMILES for [2-[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]anilino]-2-oxoethyl] 2-(2,2-dimethylpropanoylamino)propanoate is CCOC(=O)/C=C/c1ccc(NC(=O)COC(=O)C(C)NC(=O)C(C)(C)C)cc1.
What is the InChIKey of [2-[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]anilino]-2-oxoethyl] 2-(2,2-dimethylpropanoylamino)propanoate?
The InChIKey is XNIGYNBEKHBHKQ-FMIVXFBMSA-N. The full InChI is InChI=1S/C21H28N2O6/c1-6-28-18(25)12-9-15-7-10-16(11-8-15)23-17(24)13-29-19(26)14(2)22-20(27)21(3,4)5/h7-12,14H,6,13H2,1-5H3,(H,22,27)(H,23,24)/b12-9+.
What are the key properties of [2-[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]anilino]-2-oxoethyl] 2-(2,2-dimethylpropanoylamino)propanoate?
[2-[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]anilino]-2-oxoethyl] 2-(2,2-dimethylpropanoylamino)propanoate has a molecular weight of 404.46 g/mol, XLogP of 2.30, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]anilino]-2-oxoethyl] 2-(2,2-dimethylpropanoylamino)propanoate is sourced from PubChem (CID 18266680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).