[2-(4-morpholin-4-ylanilino)-2-oxoethyl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate

C23H23N3O5 — CID 7784610

IUPAC[2-(4-morpholin-4-ylanilino)-2-oxoethyl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate
SMILESCOc1ccc(/C=C(\C#N)C(=O)OCC(=O)Nc2ccc(N3CCOCC3)cc2)cc1
InChIInChI=1S/C23H23N3O5/c1-29-21-8-2-17(3-9-21)14-18(15-24)23(28)31-16-22(27)25-19-4-6-20(7-5-19)26-10-12-30-13-11-26/h2-9,14H,10-13,16H2,1H3,(H,25,27)/b18-14+
InChIKeyCBWUNUWLDVTYRB-NBVRZTHBSA-N
MW421.45 g/mol
LogP2.62
Rot. Bonds7

About [2-(4-morpholin-4-ylanilino)-2-oxoethyl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate

[2-(4-morpholin-4-ylanilino)-2-oxoethyl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate (PubChem CID 7784610) has the molecular formula C23H23N3O5 and a molecular weight of 421.45 g/mol. Its IUPAC name is [2-(4-morpholin-4-ylanilino)-2-oxoethyl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-(4-morpholin-4-ylanilino)-2-oxoethyl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate
PubChem CID7784610
Molecular FormulaC23H23N3O5
Molecular Weight421.45 g/mol
Exact Mass421.16
IUPAC Name[2-(4-morpholin-4-ylanilino)-2-oxoethyl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate
SMILESCOc1ccc(/C=C(\C#N)C(=O)OCC(=O)Nc2ccc(N3CCOCC3)cc2)cc1
InChIInChI=1S/C23H23N3O5/c1-29-21-8-2-17(3-9-21)14-18(15-24)23(28)31-16-22(27)25-19-4-6-20(7-5-19)26-10-12-30-13-11-26/h2-9,14H,10-13,16H2,1H3,(H,25,27)/b18-14+
InChIKeyCBWUNUWLDVTYRB-NBVRZTHBSA-N
XLogP2.62
TPSA100.89 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.45
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[2-oxo-2-[4-(2-oxopyrrolidin-1-yl)anilino]ethyl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate
CID 9416737
[2-(4-fluoroanilino)-2-oxoethyl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate
CID 7514788
ethyl (E)-2-cyano-3-(4-morpholin-4-ylphenyl)prop-2-enoate
CID 764048
[2-(2-chloro-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate
CID 6530188
[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate
CID 7784609
[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate
CID 7868175
2-[(R)-[2-(4-methoxyanilino)-2-oxoethyl]sulfinyl]-N-(4-morpholin-4-ylphenyl)acetamide
CID 51686054
(E)-2-cyano-3-[4-(cyanomethoxy)phenyl]-N-(4-morpholin-4-ylphenyl)prop-2-enamide
CID 9043828
[2-[3-(azepan-1-ylsulfonyl)-4-methylanilino]-2-oxoethyl] (Z)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate
CID 6293060
[2-(4-methoxyanilino)-2-oxoethyl] (E)-2-cyano-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate
CID 40974067
[2-(4-morpholin-4-ylanilino)-2-oxoethyl] 3-(4-methoxyphenyl)propanoate
CID 2523260
[2-oxo-2-(2-oxo-1,3-oxazolidin-3-yl)ethyl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate
CID 8648318

Frequently Asked Questions

What is the IUPAC name of [2-(4-morpholin-4-ylanilino)-2-oxoethyl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate?
The IUPAC name of [2-(4-morpholin-4-ylanilino)-2-oxoethyl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate (CID 7784610) is [2-(4-morpholin-4-ylanilino)-2-oxoethyl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate.
What is the SMILES notation for [2-(4-morpholin-4-ylanilino)-2-oxoethyl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate?
The canonical SMILES for [2-(4-morpholin-4-ylanilino)-2-oxoethyl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate is COc1ccc(/C=C(\C#N)C(=O)OCC(=O)Nc2ccc(N3CCOCC3)cc2)cc1.
What is the InChIKey of [2-(4-morpholin-4-ylanilino)-2-oxoethyl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate?
The InChIKey is CBWUNUWLDVTYRB-NBVRZTHBSA-N. The full InChI is InChI=1S/C23H23N3O5/c1-29-21-8-2-17(3-9-21)14-18(15-24)23(28)31-16-22(27)25-19-4-6-20(7-5-19)26-10-12-30-13-11-26/h2-9,14H,10-13,16H2,1H3,(H,25,27)/b18-14+.
What are the key properties of [2-(4-morpholin-4-ylanilino)-2-oxoethyl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate?
[2-(4-morpholin-4-ylanilino)-2-oxoethyl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate has a molecular weight of 421.45 g/mol, XLogP of 2.62, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-morpholin-4-ylanilino)-2-oxoethyl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate is sourced from PubChem (CID 7784610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).