[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate

C15H14Cl2N2O3 — CID 7997100

IUPAC[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate
SMILESCN(CCC#N)C(=O)COC(=O)/C=C/c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C15H14Cl2N2O3/c1-19(8-2-7-18)14(20)10-22-15(21)6-4-11-3-5-12(16)13(17)9-11/h3-6,9H,2,8,10H2,1H3/b6-4+
InChIKeyFXCSTXIOQAVXDC-GQCTYLIASA-N
MW341.19 g/mol
LogP2.92
Rot. Bonds6

About [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate

[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate (PubChem CID 7997100) has the molecular formula C15H14Cl2N2O3 and a molecular weight of 341.19 g/mol. Its IUPAC name is [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate
PubChem CID7997100
Molecular FormulaC15H14Cl2N2O3
Molecular Weight341.19 g/mol
Exact Mass340.04
IUPAC Name[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate
SMILESCN(CCC#N)C(=O)COC(=O)/C=C/c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C15H14Cl2N2O3/c1-19(8-2-7-18)14(20)10-22-15(21)6-4-11-3-5-12(16)13(17)9-11/h3-6,9H,2,8,10H2,1H3/b6-4+
InChIKeyFXCSTXIOQAVXDC-GQCTYLIASA-N
XLogP2.92
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.19
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] (E)-3-(3-bromophenyl)prop-2-enoate
CID 7808427
[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] (E)-3-thiophen-3-ylprop-2-enoate
CID 7549951
[2-(2-cyanoethylamino)-2-oxoethyl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate
CID 7997069
[2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate
CID 8806201
(E)-N-(2-cyanoethyl)-3-(3,4-dichlorophenyl)-N-ethylprop-2-enamide
CID 134118071
[2-[(3,4-dichlorophenyl)methyl-methylamino]-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate
CID 9333408
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3-(4-chlorophenyl)prop-2-enoate
CID 4137959
propyl (E)-3-(3,4-dichlorophenyl)prop-2-enoate
CID 19177097
[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 3-[4-(furan-2-ylmethylsulfamoyl)phenyl]prop-2-enoate
CID 71953624
[2-[bis(2-cyanoethyl)amino]-2-oxoethyl] (E)-3-(3-bromophenyl)prop-2-enoate
CID 30398230
[2-[4-(cyanomethyl)anilino]-2-oxoethyl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate
CID 7628747
[2-(N-(3-amino-3-oxopropyl)anilino)-2-oxoethyl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate
CID 24526575

Frequently Asked Questions

What is the IUPAC name of [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate?
The IUPAC name of [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate (CID 7997100) is [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate.
What is the SMILES notation for [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate?
The canonical SMILES for [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate is CN(CCC#N)C(=O)COC(=O)/C=C/c1ccc(Cl)c(Cl)c1.
What is the InChIKey of [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate?
The InChIKey is FXCSTXIOQAVXDC-GQCTYLIASA-N. The full InChI is InChI=1S/C15H14Cl2N2O3/c1-19(8-2-7-18)14(20)10-22-15(21)6-4-11-3-5-12(16)13(17)9-11/h3-6,9H,2,8,10H2,1H3/b6-4+.
What are the key properties of [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate?
[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate has a molecular weight of 341.19 g/mol, XLogP of 2.92, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate is sourced from PubChem (CID 7997100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).