[2-[N-(2-cyanoethyl)-4-methylanilino]-2-oxoethyl] 4-(4-chlorophenyl)-4-oxobutanoate

C22H21ClN2O4 — CID 7750831

IUPAC[2-[N-(2-cyanoethyl)-4-methylanilino]-2-oxoethyl] 4-(4-chlorophenyl)-4-oxobutanoate
SMILESCc1ccc(N(CCC#N)C(=O)COC(=O)CCC(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C22H21ClN2O4/c1-16-3-9-19(10-4-16)25(14-2-13-24)21(27)15-29-22(28)12-11-20(26)17-5-7-18(23)8-6-17/h3-10H,2,11-12,14-15H2,1H3
InChIKeyQESCNHDFPAKQBK-UHFFFAOYSA-N
MW412.87 g/mol
LogP4.10
Rot. Bonds9

About [2-[N-(2-cyanoethyl)-4-methylanilino]-2-oxoethyl] 4-(4-chlorophenyl)-4-oxobutanoate

[2-[N-(2-cyanoethyl)-4-methylanilino]-2-oxoethyl] 4-(4-chlorophenyl)-4-oxobutanoate (PubChem CID 7750831) has the molecular formula C22H21ClN2O4 and a molecular weight of 412.87 g/mol. Its IUPAC name is [2-[N-(2-cyanoethyl)-4-methylanilino]-2-oxoethyl] 4-(4-chlorophenyl)-4-oxobutanoate.

Molecular Properties

Compound Name[2-[N-(2-cyanoethyl)-4-methylanilino]-2-oxoethyl] 4-(4-chlorophenyl)-4-oxobutanoate
PubChem CID7750831
Molecular FormulaC22H21ClN2O4
Molecular Weight412.87 g/mol
Exact Mass412.12
IUPAC Name[2-[N-(2-cyanoethyl)-4-methylanilino]-2-oxoethyl] 4-(4-chlorophenyl)-4-oxobutanoate
SMILESCc1ccc(N(CCC#N)C(=O)COC(=O)CCC(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C22H21ClN2O4/c1-16-3-9-19(10-4-16)25(14-2-13-24)21(27)15-29-22(28)12-11-20(26)17-5-7-18(23)8-6-17/h3-10H,2,11-12,14-15H2,1H3
InChIKeyQESCNHDFPAKQBK-UHFFFAOYSA-N
XLogP4.10
TPSA87.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.87
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[N-(2-cyanoethyl)-4-methylanilino]-2-oxoethyl] 2-[(4-chlorobenzoyl)amino]acetate
CID 7878567
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate
CID 2433393
[2-[N-(2-cyanoethyl)-4-methylanilino]-2-oxoethyl] 3-(2-chlorophenyl)sulfanylpropanoate
CID 41483208
[2-[N-(2-cyanoethyl)-4-methylanilino]-2-oxoethyl] 2-(4-propanoylphenoxy)acetate
CID 7855024
[2-[N-(2-cyanoethyl)-4-methylanilino]-2-oxoethyl] 4-cyanobenzoate
CID 2592354
[2-[N-(2-cyanoethyl)-4-methylanilino]-2-oxoethyl] 4-(4-hydroxyphenyl)benzoate
CID 7133503
[2-[N-(2-cyanoethyl)-4-methylanilino]-2-oxoethyl] 2-(4-propan-2-ylphenoxy)acetate
CID 8598139
[2-[N-(2-cyanoethyl)-4-methylanilino]-2-oxoethyl] 2-chloro-6-fluorobenzoate
CID 7503998
2-(2-bromo-4-chlorophenoxy)-N-(2-cyanoethyl)-N-(4-methylphenyl)acetamide
CID 2534824
[2-[N-(2-cyanoethyl)-4-methylanilino]-2-oxoethyl] 2-(2,4-dimethylphenyl)sulfanylacetate
CID 7675972
[2-[N-(2-cyanoethyl)-4-methylanilino]-2-oxoethyl] (3R)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
CID 8642753
N-(2-cyanoethyl)-N-(4-methylphenyl)-2-(2,4,5-trichlorophenoxy)acetamide
CID 7832719

Frequently Asked Questions

What is the IUPAC name of [2-[N-(2-cyanoethyl)-4-methylanilino]-2-oxoethyl] 4-(4-chlorophenyl)-4-oxobutanoate?
The IUPAC name of [2-[N-(2-cyanoethyl)-4-methylanilino]-2-oxoethyl] 4-(4-chlorophenyl)-4-oxobutanoate (CID 7750831) is [2-[N-(2-cyanoethyl)-4-methylanilino]-2-oxoethyl] 4-(4-chlorophenyl)-4-oxobutanoate.
What is the SMILES notation for [2-[N-(2-cyanoethyl)-4-methylanilino]-2-oxoethyl] 4-(4-chlorophenyl)-4-oxobutanoate?
The canonical SMILES for [2-[N-(2-cyanoethyl)-4-methylanilino]-2-oxoethyl] 4-(4-chlorophenyl)-4-oxobutanoate is Cc1ccc(N(CCC#N)C(=O)COC(=O)CCC(=O)c2ccc(Cl)cc2)cc1.
What is the InChIKey of [2-[N-(2-cyanoethyl)-4-methylanilino]-2-oxoethyl] 4-(4-chlorophenyl)-4-oxobutanoate?
The InChIKey is QESCNHDFPAKQBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN2O4/c1-16-3-9-19(10-4-16)25(14-2-13-24)21(27)15-29-22(28)12-11-20(26)17-5-7-18(23)8-6-17/h3-10H,2,11-12,14-15H2,1H3.
What are the key properties of [2-[N-(2-cyanoethyl)-4-methylanilino]-2-oxoethyl] 4-(4-chlorophenyl)-4-oxobutanoate?
[2-[N-(2-cyanoethyl)-4-methylanilino]-2-oxoethyl] 4-(4-chlorophenyl)-4-oxobutanoate has a molecular weight of 412.87 g/mol, XLogP of 4.10, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[N-(2-cyanoethyl)-4-methylanilino]-2-oxoethyl] 4-(4-chlorophenyl)-4-oxobutanoate is sourced from PubChem (CID 7750831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).