[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 2-amino-3,5-dichlorobenzoate

C13H13Cl2N3O3 — CID 2399414

IUPAC[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 2-amino-3,5-dichlorobenzoate
SMILESCN(CCC#N)C(=O)COC(=O)c1cc(Cl)cc(Cl)c1N
InChIInChI=1S/C13H13Cl2N3O3/c1-18(4-2-3-16)11(19)7-21-13(20)9-5-8(14)6-10(15)12(9)17/h5-6H,2,4,7,17H2,1H3
InChIKeyYQSHRYDMBUPHCR-UHFFFAOYSA-N
MW330.17 g/mol
LogP2.10
Rot. Bonds5

About [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 2-amino-3,5-dichlorobenzoate

[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 2-amino-3,5-dichlorobenzoate (PubChem CID 2399414) has the molecular formula C13H13Cl2N3O3 and a molecular weight of 330.17 g/mol. Its IUPAC name is [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 2-amino-3,5-dichlorobenzoate.

Molecular Properties

Compound Name[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 2-amino-3,5-dichlorobenzoate
PubChem CID2399414
Molecular FormulaC13H13Cl2N3O3
Molecular Weight330.17 g/mol
Exact Mass329.03
IUPAC Name[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 2-amino-3,5-dichlorobenzoate
SMILESCN(CCC#N)C(=O)COC(=O)c1cc(Cl)cc(Cl)c1N
InChIInChI=1S/C13H13Cl2N3O3/c1-18(4-2-3-16)11(19)7-21-13(20)9-5-8(14)6-10(15)12(9)17/h5-6H,2,4,7,17H2,1H3
InChIKeyYQSHRYDMBUPHCR-UHFFFAOYSA-N
XLogP2.10
TPSA96.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.17
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 2-amino-3,5-dichlorobenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 2-amino-3,5-dichlorobenzoate
CID 15087809
N-(2-cyanoethyl)-2-(2,4-dichlorophenoxy)-N-methylacetamide
CID 43213478
[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 3-methoxynaphthalene-2-carboxylate
CID 8017896
[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 5-(4-chlorophenyl)thiophene-2-carboxylate
CID 7847751
[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate
CID 7997100
[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 4-cyanobenzoate
CID 8018342
[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 4-chloro-3-(methylsulfamoyl)benzoate
CID 7823635
[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 2-nitrobenzoate
CID 7864442
[2-(ethoxycarbonylamino)-2-oxoethyl] 2-amino-3,5-dichlorobenzoate
CID 2620423
[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 4-methoxybenzoate
CID 7861849
[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 2-ethoxypyridine-3-carboxylate
CID 17436354
[2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 2-amino-3,5-dichlorobenzoate
CID 2620401

Frequently Asked Questions

What is the IUPAC name of [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 2-amino-3,5-dichlorobenzoate?
The IUPAC name of [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 2-amino-3,5-dichlorobenzoate (CID 2399414) is [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 2-amino-3,5-dichlorobenzoate.
What is the SMILES notation for [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 2-amino-3,5-dichlorobenzoate?
The canonical SMILES for [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 2-amino-3,5-dichlorobenzoate is CN(CCC#N)C(=O)COC(=O)c1cc(Cl)cc(Cl)c1N.
What is the InChIKey of [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 2-amino-3,5-dichlorobenzoate?
The InChIKey is YQSHRYDMBUPHCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13Cl2N3O3/c1-18(4-2-3-16)11(19)7-21-13(20)9-5-8(14)6-10(15)12(9)17/h5-6H,2,4,7,17H2,1H3.
What are the key properties of [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 2-amino-3,5-dichlorobenzoate?
[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 2-amino-3,5-dichlorobenzoate has a molecular weight of 330.17 g/mol, XLogP of 2.10, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 2-amino-3,5-dichlorobenzoate is sourced from PubChem (CID 2399414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).