ethyl (E)-4-oxo-4-[3-(3-phenylpropanoylamino)anilino]but-2-enoate

C21H22N2O4 — CID 17222811

IUPACethyl (E)-4-oxo-4-[3-(3-phenylpropanoylamino)anilino]but-2-enoate
SMILESCCOC(=O)/C=C/C(=O)Nc1cccc(NC(=O)CCc2ccccc2)c1
InChIInChI=1S/C21H22N2O4/c1-2-27-21(26)14-13-20(25)23-18-10-6-9-17(15-18)22-19(24)12-11-16-7-4-3-5-8-16/h3-10,13-15H,2,11-12H2,1H3,(H,22,24)(H,23,25)/b14-13+
InChIKeyRRAIDSXGVAGENS-BUHFOSPRSA-N
MW366.42 g/mol
LogP3.32
Rot. Bonds8

About ethyl (E)-4-oxo-4-[3-(3-phenylpropanoylamino)anilino]but-2-enoate

ethyl (E)-4-oxo-4-[3-(3-phenylpropanoylamino)anilino]but-2-enoate (PubChem CID 17222811) has the molecular formula C21H22N2O4 and a molecular weight of 366.42 g/mol. Its IUPAC name is ethyl (E)-4-oxo-4-[3-(3-phenylpropanoylamino)anilino]but-2-enoate.

Molecular Properties

Compound Nameethyl (E)-4-oxo-4-[3-(3-phenylpropanoylamino)anilino]but-2-enoate
PubChem CID17222811
Molecular FormulaC21H22N2O4
Molecular Weight366.42 g/mol
Exact Mass366.16
IUPAC Nameethyl (E)-4-oxo-4-[3-(3-phenylpropanoylamino)anilino]but-2-enoate
SMILESCCOC(=O)/C=C/C(=O)Nc1cccc(NC(=O)CCc2ccccc2)c1
InChIInChI=1S/C21H22N2O4/c1-2-27-21(26)14-13-20(25)23-18-10-6-9-17(15-18)22-19(24)12-11-16-7-4-3-5-8-16/h3-10,13-15H,2,11-12H2,1H3,(H,22,24)(H,23,25)/b14-13+
InChIKeyRRAIDSXGVAGENS-BUHFOSPRSA-N
XLogP3.32
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl (E)-4-oxo-4-[3-(3-phenylpropanoylamino)anilino]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 (E)-4-oxo-4-[[4-(3-phenylpropanoylamino)phenyl]carbamothioylamino]but-2-enoate
CID 17233713
ethyl (E)-4-[3-[3-(dimethylamino)-3-oxopropyl]anilino]-4-oxobut-2-enoate
CID 43912125
ethyl (E)-4-[[3-(butanoylamino)phenyl]carbamothioylamino]-4-oxobut-2-enoate
CID 17187709
ethyl (E)-4-(3-ethoxyanilino)-4-oxobut-2-enoate
CID 17098084
ethyl (E)-2-cyano-3-[3-(3-phenylpropanoylamino)anilino]prop-2-enoate
CID 17222983
5-oxo-5-[3-(3-phenylpropanoylamino)anilino]pentanoic acid
CID 17222888
N-[3-[3-(3-aminophenyl)propanoylamino]phenyl]-3-phenylpropanamide
CID 54795568
N-[3-[[2-oxo-2-[4-(propanoylamino)anilino]ethyl]amino]phenyl]-3-phenylpropanamide
CID 54837505
3-phenylpropyl 5-oxo-5-[3-(3-phenylpropanoylamino)anilino]pentanoate
CID 17222891
N-[3-[[2-(4-methylanilino)acetyl]amino]phenyl]-3-phenylpropanamide
CID 54814254
3-[acetyl(2-phenylethyl)amino]-N-(3-methylphenyl)propanamide
CID 113120810
methyl N-[3-(4-phenylbutanoylamino)phenyl]carbamate
CID 60533219

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-4-oxo-4-[3-(3-phenylpropanoylamino)anilino]but-2-enoate?
The IUPAC name of ethyl (E)-4-oxo-4-[3-(3-phenylpropanoylamino)anilino]but-2-enoate (CID 17222811) is ethyl (E)-4-oxo-4-[3-(3-phenylpropanoylamino)anilino]but-2-enoate.
What is the SMILES notation for ethyl (E)-4-oxo-4-[3-(3-phenylpropanoylamino)anilino]but-2-enoate?
The canonical SMILES for ethyl (E)-4-oxo-4-[3-(3-phenylpropanoylamino)anilino]but-2-enoate is CCOC(=O)/C=C/C(=O)Nc1cccc(NC(=O)CCc2ccccc2)c1.
What is the InChIKey of ethyl (E)-4-oxo-4-[3-(3-phenylpropanoylamino)anilino]but-2-enoate?
The InChIKey is RRAIDSXGVAGENS-BUHFOSPRSA-N. The full InChI is InChI=1S/C21H22N2O4/c1-2-27-21(26)14-13-20(25)23-18-10-6-9-17(15-18)22-19(24)12-11-16-7-4-3-5-8-16/h3-10,13-15H,2,11-12H2,1H3,(H,22,24)(H,23,25)/b14-13+.
What are the key properties of ethyl (E)-4-oxo-4-[3-(3-phenylpropanoylamino)anilino]but-2-enoate?
ethyl (E)-4-oxo-4-[3-(3-phenylpropanoylamino)anilino]but-2-enoate has a molecular weight of 366.42 g/mol, XLogP of 3.32, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-4-oxo-4-[3-(3-phenylpropanoylamino)anilino]but-2-enoate is sourced from PubChem (CID 17222811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).