ethyl 3-[[(Z)-2-cyano-3-[2-(4-methoxyphenyl)ethylamino]-3-oxoprop-1-enyl]amino]propanoate

C18H23N3O4 — CID 108839075

IUPACethyl 3-[[(Z)-2-cyano-3-[2-(4-methoxyphenyl)ethylamino]-3-oxoprop-1-enyl]amino]propanoate
SMILESCCOC(=O)CCN/C=C(/C#N)C(=O)NCCc1ccc(OC)cc1
InChIInChI=1S/C18H23N3O4/c1-3-25-17(22)9-10-20-13-15(12-19)18(23)21-11-8-14-4-6-16(24-2)7-5-14/h4-7,13,20H,3,8-11H2,1-2H3,(H,21,23)/b15-13-
InChIKeyLRUTUSXHDOAUTQ-SQFISAMPSA-N
MW345.40 g/mol
LogP1.30
Rot. Bonds10

About ethyl 3-[[(Z)-2-cyano-3-[2-(4-methoxyphenyl)ethylamino]-3-oxoprop-1-enyl]amino]propanoate

ethyl 3-[[(Z)-2-cyano-3-[2-(4-methoxyphenyl)ethylamino]-3-oxoprop-1-enyl]amino]propanoate (PubChem CID 108839075) has the molecular formula C18H23N3O4 and a molecular weight of 345.40 g/mol. Its IUPAC name is ethyl 3-[[(Z)-2-cyano-3-[2-(4-methoxyphenyl)ethylamino]-3-oxoprop-1-enyl]amino]propanoate.

Molecular Properties

Compound Nameethyl 3-[[(Z)-2-cyano-3-[2-(4-methoxyphenyl)ethylamino]-3-oxoprop-1-enyl]amino]propanoate
PubChem CID108839075
Molecular FormulaC18H23N3O4
Molecular Weight345.40 g/mol
Exact Mass345.17
IUPAC Nameethyl 3-[[(Z)-2-cyano-3-[2-(4-methoxyphenyl)ethylamino]-3-oxoprop-1-enyl]amino]propanoate
SMILESCCOC(=O)CCN/C=C(/C#N)C(=O)NCCc1ccc(OC)cc1
InChIInChI=1S/C18H23N3O4/c1-3-25-17(22)9-10-20-13-15(12-19)18(23)21-11-8-14-4-6-16(24-2)7-5-14/h4-7,13,20H,3,8-11H2,1-2H3,(H,21,23)/b15-13-
InChIKeyLRUTUSXHDOAUTQ-SQFISAMPSA-N
XLogP1.30
TPSA100.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

(Z)-3-(butylamino)-2-cyano-N-[2-(4-methoxyphenyl)ethyl]prop-2-enamide
CID 108838801
(Z)-2-cyano-3-(3-hydroxypropylamino)-N-[2-(4-methoxyphenyl)ethyl]prop-2-enamide
CID 108838932
methyl 3-[[(Z)-2-cyano-3-[2-(4-hydroxyphenyl)ethylamino]-3-oxoprop-1-enyl]amino]propanoate
CID 108829409
(Z)-2-cyano-N-(3-ethoxypropyl)-3-[2-(4-methoxyphenyl)ethylamino]prop-2-enamide
CID 108833979
(Z)-2-cyano-3-(4-methoxyanilino)-N-[2-(4-methoxyphenyl)ethyl]prop-2-enamide
CID 108838787
ethyl 2-[[(Z)-2-cyano-3-[2-(4-hydroxyphenyl)ethylamino]-3-oxoprop-1-enyl]amino]acetate
CID 108829411
(Z)-2-cyano-3-[(4-methoxyphenyl)methylamino]-N-(2-phenylethyl)prop-2-enamide
CID 108835102
(Z)-N-(3-butoxypropyl)-2-cyano-3-[2-(4-methoxyphenyl)ethylamino]prop-2-enamide
CID 108836950
(Z)-2-cyano-3-[2-(3-fluorophenyl)ethylamino]-N-[2-(4-methoxyphenyl)ethyl]prop-2-enamide
CID 108839097
ethyl N-[2-[[(Z)-2-cyano-3-[2-(4-hydroxyphenyl)ethylamino]-3-oxoprop-1-enyl]amino]ethyl]carbamate
CID 108829454
(Z)-2-cyano-3-(2-methoxy-5-methylanilino)-N-[2-(4-methoxyphenyl)ethyl]prop-2-enamide
CID 108838867
(Z)-2-cyano-N-[2-(4-methoxyphenyl)ethyl]-3-(2-piperazin-1-ylethylamino)prop-2-enamide
CID 108838883

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[(Z)-2-cyano-3-[2-(4-methoxyphenyl)ethylamino]-3-oxoprop-1-enyl]amino]propanoate?
The IUPAC name of ethyl 3-[[(Z)-2-cyano-3-[2-(4-methoxyphenyl)ethylamino]-3-oxoprop-1-enyl]amino]propanoate (CID 108839075) is ethyl 3-[[(Z)-2-cyano-3-[2-(4-methoxyphenyl)ethylamino]-3-oxoprop-1-enyl]amino]propanoate.
What is the SMILES notation for ethyl 3-[[(Z)-2-cyano-3-[2-(4-methoxyphenyl)ethylamino]-3-oxoprop-1-enyl]amino]propanoate?
The canonical SMILES for ethyl 3-[[(Z)-2-cyano-3-[2-(4-methoxyphenyl)ethylamino]-3-oxoprop-1-enyl]amino]propanoate is CCOC(=O)CCN/C=C(/C#N)C(=O)NCCc1ccc(OC)cc1.
What is the InChIKey of ethyl 3-[[(Z)-2-cyano-3-[2-(4-methoxyphenyl)ethylamino]-3-oxoprop-1-enyl]amino]propanoate?
The InChIKey is LRUTUSXHDOAUTQ-SQFISAMPSA-N. The full InChI is InChI=1S/C18H23N3O4/c1-3-25-17(22)9-10-20-13-15(12-19)18(23)21-11-8-14-4-6-16(24-2)7-5-14/h4-7,13,20H,3,8-11H2,1-2H3,(H,21,23)/b15-13-.
What are the key properties of ethyl 3-[[(Z)-2-cyano-3-[2-(4-methoxyphenyl)ethylamino]-3-oxoprop-1-enyl]amino]propanoate?
ethyl 3-[[(Z)-2-cyano-3-[2-(4-methoxyphenyl)ethylamino]-3-oxoprop-1-enyl]amino]propanoate has a molecular weight of 345.40 g/mol, XLogP of 1.30, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[(Z)-2-cyano-3-[2-(4-methoxyphenyl)ethylamino]-3-oxoprop-1-enyl]amino]propanoate is sourced from PubChem (CID 108839075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).