[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate

C22H22N2O5 — CID 7788010

IUPAC[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate
SMILESCOc1ccc(/C=C/C(=O)OCC(=O)N(CCC#N)c2ccccc2)c(OC)c1
InChIInChI=1S/C22H22N2O5/c1-27-19-11-9-17(20(15-19)28-2)10-12-22(26)29-16-21(25)24(14-6-13-23)18-7-4-3-5-8-18/h3-5,7-12,15H,6,14,16H2,1-2H3/b12-10+
InChIKeyUVGONROEUQPKIR-ZRDIBKRKSA-N
MW394.43 g/mol
LogP3.21
Rot. Bonds9

About [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate

[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate (PubChem CID 7788010) has the molecular formula C22H22N2O5 and a molecular weight of 394.43 g/mol. Its IUPAC name is [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate
PubChem CID7788010
Molecular FormulaC22H22N2O5
Molecular Weight394.43 g/mol
Exact Mass394.15
IUPAC Name[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate
SMILESCOc1ccc(/C=C/C(=O)OCC(=O)N(CCC#N)c2ccccc2)c(OC)c1
InChIInChI=1S/C22H22N2O5/c1-27-19-11-9-17(20(15-19)28-2)10-12-22(26)29-16-21(25)24(14-6-13-23)18-7-4-3-5-8-18/h3-5,7-12,15H,6,14,16H2,1-2H3/b12-10+
InChIKeyUVGONROEUQPKIR-ZRDIBKRKSA-N
XLogP3.21
TPSA88.86 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.43
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-(N-cyclohexylanilino)-2-oxoethyl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate
CID 7787875
[2-(N-(3-amino-3-oxopropyl)anilino)-2-oxoethyl] (E)-3-(2,4,5-trimethoxyphenyl)prop-2-enoate
CID 26966290
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3-(4-chlorophenyl)prop-2-enoate
CID 4137959
(E)-N-(2-cyanoethyl)-3-(2,4-dimethoxyphenyl)-N-methylprop-2-enamide
CID 134015026
[2-[(2-methoxyphenyl)methyl-methylamino]-2-oxoethyl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate
CID 7433214
[2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] (E)-3-(2-chlorophenyl)prop-2-enoate
CID 7786893
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3-(5-bromofuran-2-yl)prop-2-enoate
CID 3377869
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3-(4-nitrophenyl)prop-2-enoate
CID 3583389
N'-(2-cyanoethyl)-N-[(2,4-dimethoxyphenyl)methyl]-N-methyl-N'-phenylbutanediamide
CID 56540043
[2-(2-benzoylhydrazinyl)-2-oxoethyl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate
CID 2603030
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 4-ethoxy-3-methoxybenzoate
CID 2501289
[2-(4-methoxyphenyl)-2-oxoethyl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate
CID 7787979

Frequently Asked Questions

What is the IUPAC name of [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate?
The IUPAC name of [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate (CID 7788010) is [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate.
What is the SMILES notation for [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate?
The canonical SMILES for [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate is COc1ccc(/C=C/C(=O)OCC(=O)N(CCC#N)c2ccccc2)c(OC)c1.
What is the InChIKey of [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate?
The InChIKey is UVGONROEUQPKIR-ZRDIBKRKSA-N. The full InChI is InChI=1S/C22H22N2O5/c1-27-19-11-9-17(20(15-19)28-2)10-12-22(26)29-16-21(25)24(14-6-13-23)18-7-4-3-5-8-18/h3-5,7-12,15H,6,14,16H2,1-2H3/b12-10+.
What are the key properties of [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate?
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate has a molecular weight of 394.43 g/mol, XLogP of 3.21, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate is sourced from PubChem (CID 7788010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).