ethyl (E)-2-cyano-3-(3,4-diethoxyanilino)prop-2-enoate

C16H20N2O4 — CID 10733296

IUPACethyl (E)-2-cyano-3-(3,4-diethoxyanilino)prop-2-enoate
SMILESCCOC(=O)/C(C#N)=C/Nc1ccc(OCC)c(OCC)c1
InChIInChI=1S/C16H20N2O4/c1-4-20-14-8-7-13(9-15(14)21-5-2)18-11-12(10-17)16(19)22-6-3/h7-9,11,18H,4-6H2,1-3H3/b12-11+
InChIKeyRDBWHIBZGCGDLQ-VAWYXSNFSA-N
MW304.35 g/mol
LogP2.87
Rot. Bonds8

About ethyl (E)-2-cyano-3-(3,4-diethoxyanilino)prop-2-enoate

ethyl (E)-2-cyano-3-(3,4-diethoxyanilino)prop-2-enoate (PubChem CID 10733296) has the molecular formula C16H20N2O4 and a molecular weight of 304.35 g/mol. Its IUPAC name is ethyl (E)-2-cyano-3-(3,4-diethoxyanilino)prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-2-cyano-3-(3,4-diethoxyanilino)prop-2-enoate
PubChem CID10733296
Molecular FormulaC16H20N2O4
Molecular Weight304.35 g/mol
Exact Mass304.14
IUPAC Nameethyl (E)-2-cyano-3-(3,4-diethoxyanilino)prop-2-enoate
SMILESCCOC(=O)/C(C#N)=C/Nc1ccc(OCC)c(OCC)c1
InChIInChI=1S/C16H20N2O4/c1-4-20-14-8-7-13(9-15(14)21-5-2)18-11-12(10-17)16(19)22-6-3/h7-9,11,18H,4-6H2,1-3H3/b12-11+
InChIKeyRDBWHIBZGCGDLQ-VAWYXSNFSA-N
XLogP2.87
TPSA80.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.35
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl (Z)-2-cyano-3-(4-ethoxyanilino)prop-2-enoate
CID 23722954
ethyl (E)-2-cyano-3-(3-hydroxy-4-methoxyanilino)prop-2-enoate
CID 8812536
(Z)-2-cyano-3-(3,4-diethoxyanilino)-N-propylprop-2-enamide
CID 108820292
ethyl 2-cyano-3-(3-ethoxyanilino)prop-2-enoate
CID 47301621
ethyl (E)-3-(4-aminoanilino)-2-cyanoprop-2-enoate
CID 13010812
(Z)-N-(4-chlorophenyl)-2-cyano-3-(3,4-diethoxyanilino)prop-2-enamide
CID 108860789
(Z)-2-cyano-3-(3,4-diethoxyanilino)-N-(3-methylphenyl)prop-2-enamide
CID 108858599
ethyl (E)-2-cyano-3-(4-fluoro-3-propan-2-yloxyanilino)prop-2-enoate
CID 177021284
ethyl (E)-3-[4-acetamido-3-(2-methoxyethoxy)anilino]-2-cyanoprop-2-enoate
CID 67474100
ethyl (E)-2-cyano-3-(4-methoxy-3-nitroanilino)prop-2-enoate
CID 86584499
(Z)-N-(4-amino-3-chlorophenyl)-2-cyano-3-(3,4-diethoxyanilino)prop-2-enamide
CID 108859488
(Z)-N-benzhydryl-2-cyano-3-(3,4-diethoxyanilino)prop-2-enamide
CID 108840387

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-2-cyano-3-(3,4-diethoxyanilino)prop-2-enoate?
The IUPAC name of ethyl (E)-2-cyano-3-(3,4-diethoxyanilino)prop-2-enoate (CID 10733296) is ethyl (E)-2-cyano-3-(3,4-diethoxyanilino)prop-2-enoate.
What is the SMILES notation for ethyl (E)-2-cyano-3-(3,4-diethoxyanilino)prop-2-enoate?
The canonical SMILES for ethyl (E)-2-cyano-3-(3,4-diethoxyanilino)prop-2-enoate is CCOC(=O)/C(C#N)=C/Nc1ccc(OCC)c(OCC)c1.
What is the InChIKey of ethyl (E)-2-cyano-3-(3,4-diethoxyanilino)prop-2-enoate?
The InChIKey is RDBWHIBZGCGDLQ-VAWYXSNFSA-N. The full InChI is InChI=1S/C16H20N2O4/c1-4-20-14-8-7-13(9-15(14)21-5-2)18-11-12(10-17)16(19)22-6-3/h7-9,11,18H,4-6H2,1-3H3/b12-11+.
What are the key properties of ethyl (E)-2-cyano-3-(3,4-diethoxyanilino)prop-2-enoate?
ethyl (E)-2-cyano-3-(3,4-diethoxyanilino)prop-2-enoate has a molecular weight of 304.35 g/mol, XLogP of 2.87, 8 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-(3,4-diethoxyanilino)prop-2-enoate is sourced from PubChem (CID 10733296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).