[2-[[2-(3-chloro-2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 3-acetamidobenzoate

C20H20ClN3O5 — CID 28566936

IUPAC[2-[[2-(3-chloro-2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 3-acetamidobenzoate
SMILESCC(=O)Nc1cccc(C(=O)OCC(=O)NCC(=O)Nc2cccc(Cl)c2C)c1
InChIInChI=1S/C20H20ClN3O5/c1-12-16(21)7-4-8-17(12)24-18(26)10-22-19(27)11-29-20(28)14-5-3-6-15(9-14)23-13(2)25/h3-9H,10-11H2,1-2H3,(H,22,27)(H,23,25)(H,24,26)
InChIKeyGOWGGCJMEBGROY-UHFFFAOYSA-N
MW417.85 g/mol
LogP2.52
Rot. Bonds7

About [2-[[2-(3-chloro-2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 3-acetamidobenzoate

[2-[[2-(3-chloro-2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 3-acetamidobenzoate (PubChem CID 28566936) has the molecular formula C20H20ClN3O5 and a molecular weight of 417.85 g/mol. Its IUPAC name is [2-[[2-(3-chloro-2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 3-acetamidobenzoate.

Molecular Properties

Compound Name[2-[[2-(3-chloro-2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 3-acetamidobenzoate
PubChem CID28566936
Molecular FormulaC20H20ClN3O5
Molecular Weight417.85 g/mol
Exact Mass417.11
IUPAC Name[2-[[2-(3-chloro-2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 3-acetamidobenzoate
SMILESCC(=O)Nc1cccc(C(=O)OCC(=O)NCC(=O)Nc2cccc(Cl)c2C)c1
InChIInChI=1S/C20H20ClN3O5/c1-12-16(21)7-4-8-17(12)24-18(26)10-22-19(27)11-29-20(28)14-5-3-6-15(9-14)23-13(2)25/h3-9H,10-11H2,1-2H3,(H,22,27)(H,23,25)(H,24,26)
InChIKeyGOWGGCJMEBGROY-UHFFFAOYSA-N
XLogP2.52
TPSA113.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.85
LogP ≤ 52.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze [2-[[2-(3-chloro-2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 3-acetamidobenzoate 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

[2-[[2-(3-chloro-2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 3,5-difluorobenzoate
CID 28593523
[2-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl] 3-acetamidobenzoate
CID 8821139
[2-(3-chloro-2-methylanilino)-2-oxoethyl] 3-fluorobenzoate
CID 725041
[2-[[2-(3-chloro-2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 4-ethoxybenzoate
CID 28561396
[2-[[2-(3-chloro-2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate
CID 28577509
[2-[[2-(3-chloro-2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate
CID 28601942
[2-(3-chloro-2-methylanilino)-2-oxoethyl] 3-cyanobenzoate
CID 2626180
[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] 3-acetamidobenzoate
CID 2636872
[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 3-acetamidobenzoate
CID 2582191
2-(3-acetamidophenoxy)-N-(3-chloro-2-methylphenyl)acetamide
CID 964555
[2-(4-acetamidoanilino)-2-oxoethyl] 3-acetamidobenzoate
CID 2582447
[2-(3-acetylanilino)-2-oxoethyl] 3-acetamidobenzoate
CID 2582150

Frequently Asked Questions

What is the IUPAC name of [2-[[2-(3-chloro-2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 3-acetamidobenzoate?
The IUPAC name of [2-[[2-(3-chloro-2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 3-acetamidobenzoate (CID 28566936) is [2-[[2-(3-chloro-2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 3-acetamidobenzoate.
What is the SMILES notation for [2-[[2-(3-chloro-2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 3-acetamidobenzoate?
The canonical SMILES for [2-[[2-(3-chloro-2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 3-acetamidobenzoate is CC(=O)Nc1cccc(C(=O)OCC(=O)NCC(=O)Nc2cccc(Cl)c2C)c1.
What is the InChIKey of [2-[[2-(3-chloro-2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 3-acetamidobenzoate?
The InChIKey is GOWGGCJMEBGROY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN3O5/c1-12-16(21)7-4-8-17(12)24-18(26)10-22-19(27)11-29-20(28)14-5-3-6-15(9-14)23-13(2)25/h3-9H,10-11H2,1-2H3,(H,22,27)(H,23,25)(H,24,26).
What are the key properties of [2-[[2-(3-chloro-2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 3-acetamidobenzoate?
[2-[[2-(3-chloro-2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 3-acetamidobenzoate has a molecular weight of 417.85 g/mol, XLogP of 2.52, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[2-(3-chloro-2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 3-acetamidobenzoate is sourced from PubChem (CID 28566936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).