[2-[N-(2-cyanoethyl)-4-methylanilino]-2-oxoethyl] 2-[(4-chlorobenzoyl)amino]acetate

C21H20ClN3O4 — CID 7878567

IUPAC[2-[N-(2-cyanoethyl)-4-methylanilino]-2-oxoethyl] 2-[(4-chlorobenzoyl)amino]acetate
SMILESCc1ccc(N(CCC#N)C(=O)COC(=O)CNC(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C21H20ClN3O4/c1-15-3-9-18(10-4-15)25(12-2-11-23)19(26)14-29-20(27)13-24-21(28)16-5-7-17(22)8-6-16/h3-10H,2,12-14H2,1H3,(H,24,28)
InChIKeyPBEFPJPLRVANMF-UHFFFAOYSA-N
MW413.86 g/mol
LogP2.87
Rot. Bonds8

About [2-[N-(2-cyanoethyl)-4-methylanilino]-2-oxoethyl] 2-[(4-chlorobenzoyl)amino]acetate

[2-[N-(2-cyanoethyl)-4-methylanilino]-2-oxoethyl] 2-[(4-chlorobenzoyl)amino]acetate (PubChem CID 7878567) has the molecular formula C21H20ClN3O4 and a molecular weight of 413.86 g/mol. Its IUPAC name is [2-[N-(2-cyanoethyl)-4-methylanilino]-2-oxoethyl] 2-[(4-chlorobenzoyl)amino]acetate.

Molecular Properties

Compound Name[2-[N-(2-cyanoethyl)-4-methylanilino]-2-oxoethyl] 2-[(4-chlorobenzoyl)amino]acetate
PubChem CID7878567
Molecular FormulaC21H20ClN3O4
Molecular Weight413.86 g/mol
Exact Mass413.11
IUPAC Name[2-[N-(2-cyanoethyl)-4-methylanilino]-2-oxoethyl] 2-[(4-chlorobenzoyl)amino]acetate
SMILESCc1ccc(N(CCC#N)C(=O)COC(=O)CNC(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C21H20ClN3O4/c1-15-3-9-18(10-4-15)25(12-2-11-23)19(26)14-29-20(27)13-24-21(28)16-5-7-17(22)8-6-16/h3-10H,2,12-14H2,1H3,(H,24,28)
InChIKeyPBEFPJPLRVANMF-UHFFFAOYSA-N
XLogP2.87
TPSA99.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.86
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-[N-(2-cyanoethyl)-4-methylanilino]-2-oxoethyl] 2-[(4-chlorobenzoyl)amino]acetate with MolForge

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Related Compounds

[2-[N-(2-cyanoethyl)-4-methylanilino]-2-oxoethyl] 4-(4-chlorophenyl)-4-oxobutanoate
CID 7750831
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-[[4-(trifluoromethyl)benzoyl]amino]acetate
CID 35650213
[2-[3-chloro-N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-[(3-methoxybenzoyl)amino]acetate
CID 41215375
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-[(2-fluorobenzoyl)amino]acetate
CID 2602137
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-(1,3-benzodioxole-5-carbonylamino)acetate
CID 7883552
[2-[N-(2-cyanoethyl)-4-methylanilino]-2-oxoethyl] 3-(2-chlorophenyl)sulfanylpropanoate
CID 41483208
cyanomethyl 2-[(4-chlorobenzoyl)amino]acetate
CID 4687610
[2-[N-(2-cyanoethyl)-4-methylanilino]-2-oxoethyl] 2-(4-propanoylphenoxy)acetate
CID 7855024
[2-[N-(2-cyanoethyl)-4-methylanilino]-2-oxoethyl] 4-(4-hydroxyphenyl)benzoate
CID 7133503
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-[(3-nitrobenzoyl)amino]acetate
CID 7843650
[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

Frequently Asked Questions

What is the IUPAC name of [2-[N-(2-cyanoethyl)-4-methylanilino]-2-oxoethyl] 2-[(4-chlorobenzoyl)amino]acetate?
The IUPAC name of [2-[N-(2-cyanoethyl)-4-methylanilino]-2-oxoethyl] 2-[(4-chlorobenzoyl)amino]acetate (CID 7878567) is [2-[N-(2-cyanoethyl)-4-methylanilino]-2-oxoethyl] 2-[(4-chlorobenzoyl)amino]acetate.
What is the SMILES notation for [2-[N-(2-cyanoethyl)-4-methylanilino]-2-oxoethyl] 2-[(4-chlorobenzoyl)amino]acetate?
The canonical SMILES for [2-[N-(2-cyanoethyl)-4-methylanilino]-2-oxoethyl] 2-[(4-chlorobenzoyl)amino]acetate is Cc1ccc(N(CCC#N)C(=O)COC(=O)CNC(=O)c2ccc(Cl)cc2)cc1.
What is the InChIKey of [2-[N-(2-cyanoethyl)-4-methylanilino]-2-oxoethyl] 2-[(4-chlorobenzoyl)amino]acetate?
The InChIKey is PBEFPJPLRVANMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN3O4/c1-15-3-9-18(10-4-15)25(12-2-11-23)19(26)14-29-20(27)13-24-21(28)16-5-7-17(22)8-6-16/h3-10H,2,12-14H2,1H3,(H,24,28).
What are the key properties of [2-[N-(2-cyanoethyl)-4-methylanilino]-2-oxoethyl] 2-[(4-chlorobenzoyl)amino]acetate?
[2-[N-(2-cyanoethyl)-4-methylanilino]-2-oxoethyl] 2-[(4-chlorobenzoyl)amino]acetate has a molecular weight of 413.86 g/mol, XLogP of 2.87, 8 rotatable bonds, 1 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] 2-[(4-chlorobenzoyl)amino]acetate is sourced from PubChem (CID 7878567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).