ethyl 2-cyano-3-(2-ethyl-N,6-dimethylanilino)prop-2-enoate

C16H20N2O2 — CID 3589283

IUPACethyl 2-cyano-3-(2-ethyl-N,6-dimethylanilino)prop-2-enoate
SMILESCCOC(=O)C(C#N)=CN(C)c1c(C)cccc1CC
InChIInChI=1S/C16H20N2O2/c1-5-13-9-7-8-12(3)15(13)18(4)11-14(10-17)16(19)20-6-2/h7-9,11H,5-6H2,1-4H3
InChIKeyXYJRVZXPTWRRST-UHFFFAOYSA-N
MW272.35 g/mol
LogP2.96
Rot. Bonds5

About ethyl 2-cyano-3-(2-ethyl-N,6-dimethylanilino)prop-2-enoate

ethyl 2-cyano-3-(2-ethyl-N,6-dimethylanilino)prop-2-enoate (PubChem CID 3589283) has the molecular formula C16H20N2O2 and a molecular weight of 272.35 g/mol. Its IUPAC name is ethyl 2-cyano-3-(2-ethyl-N,6-dimethylanilino)prop-2-enoate.

Molecular Properties

Compound Nameethyl 2-cyano-3-(2-ethyl-N,6-dimethylanilino)prop-2-enoate
PubChem CID3589283
Molecular FormulaC16H20N2O2
Molecular Weight272.35 g/mol
Exact Mass272.15
IUPAC Nameethyl 2-cyano-3-(2-ethyl-N,6-dimethylanilino)prop-2-enoate
SMILESCCOC(=O)C(C#N)=CN(C)c1c(C)cccc1CC
InChIInChI=1S/C16H20N2O2/c1-5-13-9-7-8-12(3)15(13)18(4)11-14(10-17)16(19)20-6-2/h7-9,11H,5-6H2,1-4H3
InChIKeyXYJRVZXPTWRRST-UHFFFAOYSA-N
XLogP2.96
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.35
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 2-cyano-3-(2-ethyl-6-methyl-N-[2-(2-oxo-1,3-benzothiazol-3-yl)acetyl]anilino)prop-2-enoate
CID 4695145
ethyl 2-cyano-3-(2,6-dimethylanilino)prop-2-enoate
CID 70458010
propyl (E)-2-cyano-3-(N-methylanilino)prop-2-enoate
CID 134120999
ethyl 2-cyano-3-(3-hydroxyphenyl)prop-2-enoate
CID 733994
ethyl (Z)-3-[2-(N-acetyl-2,6-diethylanilino)-1,3-thiazol-4-yl]-2-cyanoprop-2-enoate
CID 47013143
3-amino-N-(2-ethyl-6-methylphenyl)-N-methylpropanamide
CID 28795015
ethyl (E)-2-cyano-3-(3-methyl-2-pyridinyl)prop-2-enoate
CID 167037200
2-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-6-hydroxybenzoic acid
CID 139578136
ethyl (Z)-3-[bis(2-hydroxyethyl)amino]-2-cyanoprop-2-enoate
CID 5357629
ethyl (E)-2-cyano-3-[3-(dimethylcarbamoyl)anilino]prop-2-enoate
CID 17231934
ethyl (E)-2-cyano-3-[8-(dimethylamino)naphthalen-1-yl]prop-2-enoate
CID 101045944
ethyl (Z)-2-cyano-3-(4-ethylphenyl)prop-2-enoate
CID 6379099

Frequently Asked Questions

What is the IUPAC name of ethyl 2-cyano-3-(2-ethyl-N,6-dimethylanilino)prop-2-enoate?
The IUPAC name of ethyl 2-cyano-3-(2-ethyl-N,6-dimethylanilino)prop-2-enoate (CID 3589283) is ethyl 2-cyano-3-(2-ethyl-N,6-dimethylanilino)prop-2-enoate.
What is the SMILES notation for ethyl 2-cyano-3-(2-ethyl-N,6-dimethylanilino)prop-2-enoate?
The canonical SMILES for ethyl 2-cyano-3-(2-ethyl-N,6-dimethylanilino)prop-2-enoate is CCOC(=O)C(C#N)=CN(C)c1c(C)cccc1CC.
What is the InChIKey of ethyl 2-cyano-3-(2-ethyl-N,6-dimethylanilino)prop-2-enoate?
The InChIKey is XYJRVZXPTWRRST-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O2/c1-5-13-9-7-8-12(3)15(13)18(4)11-14(10-17)16(19)20-6-2/h7-9,11H,5-6H2,1-4H3.
What are the key properties of ethyl 2-cyano-3-(2-ethyl-N,6-dimethylanilino)prop-2-enoate?
ethyl 2-cyano-3-(2-ethyl-N,6-dimethylanilino)prop-2-enoate has a molecular weight of 272.35 g/mol, XLogP of 2.96, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-cyano-3-(2-ethyl-N,6-dimethylanilino)prop-2-enoate is sourced from PubChem (CID 3589283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).