ethyl (E)-2-cyano-3-(4-morpholin-4-ylanilino)prop-2-enoate

C16H19N3O3 — CID 8811247

IUPACethyl (E)-2-cyano-3-(4-morpholin-4-ylanilino)prop-2-enoate
SMILESCCOC(=O)/C(C#N)=C/Nc1ccc(N2CCOCC2)cc1
InChIInChI=1S/C16H19N3O3/c1-2-22-16(20)13(11-17)12-18-14-3-5-15(6-4-14)19-7-9-21-10-8-19/h3-6,12,18H,2,7-10H2,1H3/b13-12+
InChIKeyRUULKFMGEZWJGK-OUKQBFOZSA-N
MW301.35 g/mol
LogP1.91
Rot. Bonds5

About ethyl (E)-2-cyano-3-(4-morpholin-4-ylanilino)prop-2-enoate

ethyl (E)-2-cyano-3-(4-morpholin-4-ylanilino)prop-2-enoate (PubChem CID 8811247) has the molecular formula C16H19N3O3 and a molecular weight of 301.35 g/mol. Its IUPAC name is ethyl (E)-2-cyano-3-(4-morpholin-4-ylanilino)prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-2-cyano-3-(4-morpholin-4-ylanilino)prop-2-enoate
PubChem CID8811247
Molecular FormulaC16H19N3O3
Molecular Weight301.35 g/mol
Exact Mass301.14
IUPAC Nameethyl (E)-2-cyano-3-(4-morpholin-4-ylanilino)prop-2-enoate
SMILESCCOC(=O)/C(C#N)=C/Nc1ccc(N2CCOCC2)cc1
InChIInChI=1S/C16H19N3O3/c1-2-22-16(20)13(11-17)12-18-14-3-5-15(6-4-14)19-7-9-21-10-8-19/h3-6,12,18H,2,7-10H2,1H3/b13-12+
InChIKeyRUULKFMGEZWJGK-OUKQBFOZSA-N
XLogP1.91
TPSA74.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.35
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

ethyl (E)-2-cyano-3-[4-(4-methylpiperidin-1-yl)anilino]prop-2-enoate
CID 8821730
ethyl (E)-2-cyano-3-(4-morpholin-4-ylphenyl)prop-2-enoate
CID 764048
ethyl (E)-3-(4-aminoanilino)-2-cyanoprop-2-enoate
CID 13010812
ethyl (Z)-2-cyano-3-(4-ethoxyanilino)prop-2-enoate
CID 23722954
ethyl (Z)-2-cyano-3-(4-sulfamoylanilino)prop-2-enoate
CID 41386505
ethyl (E)-2-cyano-3-(4-phenoxyanilino)prop-2-enoate
CID 17154952
diethyl 2-[[4-(4-methylpiperazin-1-yl)anilino]methylidene]propanedioate
CID 86628012
ethyl 4-[[(Z)-2-cyano-3-[4-(4-methylpiperazin-1-yl)anilino]prop-2-enoyl]amino]benzoate
CID 108824091
ethyl (Z)-2-cyano-3-[4-(propan-2-ylcarbamoyl)anilino]prop-2-enoate
CID 26157739
ethyl (E)-2-cyano-3-(2-hydroxy-5-morpholin-4-ylsulfonylanilino)prop-2-enoate
CID 8812538
ethyl (E)-2-cyano-3-(3,4-diethoxyanilino)prop-2-enoate
CID 10733296
ethyl 2-cyano-3-(2,6-dimethylanilino)prop-2-enoate
CID 70458010

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-2-cyano-3-(4-morpholin-4-ylanilino)prop-2-enoate?
The IUPAC name of ethyl (E)-2-cyano-3-(4-morpholin-4-ylanilino)prop-2-enoate (CID 8811247) is ethyl (E)-2-cyano-3-(4-morpholin-4-ylanilino)prop-2-enoate.
What is the SMILES notation for ethyl (E)-2-cyano-3-(4-morpholin-4-ylanilino)prop-2-enoate?
The canonical SMILES for ethyl (E)-2-cyano-3-(4-morpholin-4-ylanilino)prop-2-enoate is CCOC(=O)/C(C#N)=C/Nc1ccc(N2CCOCC2)cc1.
What is the InChIKey of ethyl (E)-2-cyano-3-(4-morpholin-4-ylanilino)prop-2-enoate?
The InChIKey is RUULKFMGEZWJGK-OUKQBFOZSA-N. The full InChI is InChI=1S/C16H19N3O3/c1-2-22-16(20)13(11-17)12-18-14-3-5-15(6-4-14)19-7-9-21-10-8-19/h3-6,12,18H,2,7-10H2,1H3/b13-12+.
What are the key properties of ethyl (E)-2-cyano-3-(4-morpholin-4-ylanilino)prop-2-enoate?
ethyl (E)-2-cyano-3-(4-morpholin-4-ylanilino)prop-2-enoate has a molecular weight of 301.35 g/mol, XLogP of 1.91, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-2-cyano-3-(4-morpholin-4-ylanilino)prop-2-enoate is sourced from PubChem (CID 8811247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).