[2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] (E)-3-(2-chlorophenyl)prop-2-enoate

C22H21ClN2O3 — CID 7786893

IUPAC[2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] (E)-3-(2-chlorophenyl)prop-2-enoate
SMILESCc1cc(C)cc(N(CCC#N)C(=O)COC(=O)/C=C/c2ccccc2Cl)c1
InChIInChI=1S/C22H21ClN2O3/c1-16-12-17(2)14-19(13-16)25(11-5-10-24)21(26)15-28-22(27)9-8-18-6-3-4-7-20(18)23/h3-4,6-9,12-14H,5,11,15H2,1-2H3/b9-8+
InChIKeyVEOWHGGXDWYDNV-CMDGGOBGSA-N
MW396.87 g/mol
LogP4.46
Rot. Bonds7

About [2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] (E)-3-(2-chlorophenyl)prop-2-enoate

[2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] (E)-3-(2-chlorophenyl)prop-2-enoate (PubChem CID 7786893) has the molecular formula C22H21ClN2O3 and a molecular weight of 396.87 g/mol. Its IUPAC name is [2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] (E)-3-(2-chlorophenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] (E)-3-(2-chlorophenyl)prop-2-enoate
PubChem CID7786893
Molecular FormulaC22H21ClN2O3
Molecular Weight396.87 g/mol
Exact Mass396.12
IUPAC Name[2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] (E)-3-(2-chlorophenyl)prop-2-enoate
SMILESCc1cc(C)cc(N(CCC#N)C(=O)COC(=O)/C=C/c2ccccc2Cl)c1
InChIInChI=1S/C22H21ClN2O3/c1-16-12-17(2)14-19(13-16)25(11-5-10-24)21(26)15-28-22(27)9-8-18-6-3-4-7-20(18)23/h3-4,6-9,12-14H,5,11,15H2,1-2H3/b9-8+
InChIKeyVEOWHGGXDWYDNV-CMDGGOBGSA-N
XLogP4.46
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.87
LogP ≤ 54.46
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

4-O-[2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 1-O-ethyl (E)-but-2-enedioate
CID 7851593
[2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] (E)-3-[4-(cyanomethoxy)phenyl]prop-2-enoate
CID 41218184
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3-(4-chlorophenyl)prop-2-enoate
CID 4137959
[2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 3-hydroxybenzoate
CID 7789889
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate
CID 7788010
[2-[4-chloro-N-(2-cyanoethyl)-3-methylanilino]-2-oxoethyl] (E)-3-quinolin-2-ylprop-2-enoate
CID 24571166
[2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 2-chloro-4-fluorobenzoate
CID 2108726
[2-(N-methylanilino)-2-oxoethyl] 3-(2-chlorophenyl)prop-2-enoate
CID 4166731
[2-(2-cyanoethylamino)-2-oxoethyl] (E)-3-(2-chlorophenyl)prop-2-enoate
CID 8022261
[2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 2-(2,4,6-trimethylphenoxy)acetate
CID 24980694
[2-[4-chloro-N-(2-cyanoethyl)-3-methylanilino]-2-oxoethyl] (E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoate
CID 24602298
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3-(4-nitrophenyl)prop-2-enoate
CID 3583389

Frequently Asked Questions

What is the IUPAC name of [2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] (E)-3-(2-chlorophenyl)prop-2-enoate?
The IUPAC name of [2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] (E)-3-(2-chlorophenyl)prop-2-enoate (CID 7786893) is [2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] (E)-3-(2-chlorophenyl)prop-2-enoate.
What is the SMILES notation for [2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] (E)-3-(2-chlorophenyl)prop-2-enoate?
The canonical SMILES for [2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] (E)-3-(2-chlorophenyl)prop-2-enoate is Cc1cc(C)cc(N(CCC#N)C(=O)COC(=O)/C=C/c2ccccc2Cl)c1.
What is the InChIKey of [2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] (E)-3-(2-chlorophenyl)prop-2-enoate?
The InChIKey is VEOWHGGXDWYDNV-CMDGGOBGSA-N. The full InChI is InChI=1S/C22H21ClN2O3/c1-16-12-17(2)14-19(13-16)25(11-5-10-24)21(26)15-28-22(27)9-8-18-6-3-4-7-20(18)23/h3-4,6-9,12-14H,5,11,15H2,1-2H3/b9-8+.
What are the key properties of [2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] (E)-3-(2-chlorophenyl)prop-2-enoate?
[2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] (E)-3-(2-chlorophenyl)prop-2-enoate has a molecular weight of 396.87 g/mol, XLogP of 4.46, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] (E)-3-(2-chlorophenyl)prop-2-enoate is sourced from PubChem (CID 7786893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).