[2-[3-chloro-N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-[(2-chlorobenzoyl)amino]propanoate

C21H19Cl2N3O4 — CID 55307078

IUPAC[2-[3-chloro-N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-[(2-chlorobenzoyl)amino]propanoate
SMILESCC(NC(=O)c1ccccc1Cl)C(=O)OCC(=O)N(CCC#N)c1cccc(Cl)c1
InChIInChI=1S/C21H19Cl2N3O4/c1-14(25-20(28)17-8-2-3-9-18(17)23)21(29)30-13-19(27)26(11-5-10-24)16-7-4-6-15(22)12-16/h2-4,6-9,12,14H,5,11,13H2,1H3,(H,25,28)
InChIKeyZGJJEUNEAHQNNT-UHFFFAOYSA-N
MW448.31 g/mol
LogP3.60
Rot. Bonds8

About [2-[3-chloro-N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-[(2-chlorobenzoyl)amino]propanoate

[2-[3-chloro-N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-[(2-chlorobenzoyl)amino]propanoate (PubChem CID 55307078) has the molecular formula C21H19Cl2N3O4 and a molecular weight of 448.31 g/mol. Its IUPAC name is [2-[3-chloro-N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-[(2-chlorobenzoyl)amino]propanoate.

Molecular Properties

Compound Name[2-[3-chloro-N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-[(2-chlorobenzoyl)amino]propanoate
PubChem CID55307078
Molecular FormulaC21H19Cl2N3O4
Molecular Weight448.31 g/mol
Exact Mass447.08
IUPAC Name[2-[3-chloro-N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-[(2-chlorobenzoyl)amino]propanoate
SMILESCC(NC(=O)c1ccccc1Cl)C(=O)OCC(=O)N(CCC#N)c1cccc(Cl)c1
InChIInChI=1S/C21H19Cl2N3O4/c1-14(25-20(28)17-8-2-3-9-18(17)23)21(29)30-13-19(27)26(11-5-10-24)16-7-4-6-15(22)12-16/h2-4,6-9,12,14H,5,11,13H2,1H3,(H,25,28)
InChIKeyZGJJEUNEAHQNNT-UHFFFAOYSA-N
XLogP3.60
TPSA99.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.31
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[3-chloro-N-(2-cyanoethyl)anilino]-2-oxoethyl] 3-hydroxybenzoate
CID 29357817
[2-[3-chloro-N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-[(3-methoxybenzoyl)amino]acetate
CID 41215375
[2-[3-chloro-N-(2-cyanoethyl)anilino]-2-oxoethyl] 4-chloro-1H-pyrrole-2-carboxylate
CID 43051020
[2-[3-chloro-N-(2-cyanoethyl)anilino]-2-oxoethyl] quinoline-2-carboxylate
CID 7812962
[2-[3-chloro-N-(2-cyanoethyl)anilino]-2-oxoethyl] 1-methyl-4-(methylsulfamoyl)pyrrole-2-carboxylate
CID 55501837
[2-[3-chloro-N-(2-cyanoethyl)anilino]-2-oxoethyl] 5-(diethylsulfamoyl)-2-methylbenzoate
CID 42985621
[2-[(3-chlorophenyl)methylamino]-2-oxoethyl] (2S)-2-[(2-chlorobenzoyl)amino]propanoate
CID 7570879
N-(3-chlorophenyl)-N-(2-cyanoethyl)-2-(4-cyanophenoxy)acetamide
CID 2469813
[2-[3-chloro-N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-(3,5-dimethylpyrazol-1-yl)acetate
CID 55502060
[2-[3-chloro-N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-(2-methyl-1,3-thiazol-4-yl)acetate
CID 55328115
[2-(N-(3-amino-3-oxopropyl)anilino)-2-oxoethyl] (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate
CID 55934449
[2-[3-chloro-N-(2-cyanoethyl)anilino]-2-oxoethyl] 5-methyl-1-pyridin-2-ylpyrazole-4-carboxylate
CID 55629374

Frequently Asked Questions

What is the IUPAC name of [2-[3-chloro-N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-[(2-chlorobenzoyl)amino]propanoate?
The IUPAC name of [2-[3-chloro-N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-[(2-chlorobenzoyl)amino]propanoate (CID 55307078) is [2-[3-chloro-N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-[(2-chlorobenzoyl)amino]propanoate.
What is the SMILES notation for [2-[3-chloro-N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-[(2-chlorobenzoyl)amino]propanoate?
The canonical SMILES for [2-[3-chloro-N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-[(2-chlorobenzoyl)amino]propanoate is CC(NC(=O)c1ccccc1Cl)C(=O)OCC(=O)N(CCC#N)c1cccc(Cl)c1.
What is the InChIKey of [2-[3-chloro-N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-[(2-chlorobenzoyl)amino]propanoate?
The InChIKey is ZGJJEUNEAHQNNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19Cl2N3O4/c1-14(25-20(28)17-8-2-3-9-18(17)23)21(29)30-13-19(27)26(11-5-10-24)16-7-4-6-15(22)12-16/h2-4,6-9,12,14H,5,11,13H2,1H3,(H,25,28).
What are the key properties of [2-[3-chloro-N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-[(2-chlorobenzoyl)amino]propanoate?
[2-[3-chloro-N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-[(2-chlorobenzoyl)amino]propanoate has a molecular weight of 448.31 g/mol, XLogP of 3.60, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-chloro-N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-[(2-chlorobenzoyl)amino]propanoate is sourced from PubChem (CID 55307078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).