methyl 4-[[2-(N-acetyl-3-chloroanilino)acetyl]amino]benzoate

C18H17ClN2O4 — CID 113171429

IUPACmethyl 4-[[2-(N-acetyl-3-chloroanilino)acetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)CN(C(C)=O)c2cccc(Cl)c2)cc1
InChIInChI=1S/C18H17ClN2O4/c1-12(22)21(16-5-3-4-14(19)10-16)11-17(23)20-15-8-6-13(7-9-15)18(24)25-2/h3-10H,11H2,1-2H3,(H,20,23)
InChIKeyDKPUTYLLWBGHMZ-UHFFFAOYSA-N
MW360.80 g/mol
LogP3.12
Rot. Bonds5

About methyl 4-[[2-(N-acetyl-3-chloroanilino)acetyl]amino]benzoate

methyl 4-[[2-(N-acetyl-3-chloroanilino)acetyl]amino]benzoate (PubChem CID 113171429) has the molecular formula C18H17ClN2O4 and a molecular weight of 360.80 g/mol. Its IUPAC name is methyl 4-[[2-(N-acetyl-3-chloroanilino)acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-(N-acetyl-3-chloroanilino)acetyl]amino]benzoate
PubChem CID113171429
Molecular FormulaC18H17ClN2O4
Molecular Weight360.80 g/mol
Exact Mass360.09
IUPAC Namemethyl 4-[[2-(N-acetyl-3-chloroanilino)acetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)CN(C(C)=O)c2cccc(Cl)c2)cc1
InChIInChI=1S/C18H17ClN2O4/c1-12(22)21(16-5-3-4-14(19)10-16)11-17(23)20-15-8-6-13(7-9-15)18(24)25-2/h3-10H,11H2,1-2H3,(H,20,23)
InChIKeyDKPUTYLLWBGHMZ-UHFFFAOYSA-N
XLogP3.12
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.80
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 4-[[2-(N-acetyl-3-chloroanilino)acetyl]amino]benzoate 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

methyl 3-[acetyl-[2-(4-chloroanilino)-2-oxoethyl]amino]benzoate
CID 113176290
methyl 4-[[2-(N-acetyl-3-chloro-4-methylanilino)acetyl]amino]benzoate
CID 113172297
methyl 3-[acetyl-[2-(4-tert-butylanilino)-2-oxoethyl]amino]benzoate
CID 113176285
2-(N-acetyl-3-chloroanilino)-N-(3-methylphenyl)acetamide
CID 113171372
methyl 4-[acetyl-[2-(4-methylanilino)-2-oxoethyl]amino]benzoate
CID 113176421
methyl 3-[acetyl-[2-(4-cyanoanilino)-2-oxoethyl]amino]benzoate
CID 113176339
methyl 3-[acetyl-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]amino]benzoate
CID 113176312
methyl 4-[acetyl-[2-(3-acetylanilino)-2-oxoethyl]amino]benzoate
CID 113176469
2-(N-acetyl-3-methylanilino)-N-(3-chlorophenyl)acetamide
CID 113167570
2-(3-acetamido-N-acetylanilino)-N-(4-acetamidophenyl)acetamide
CID 113175847
methyl 4-[acetyl-[2-(5-chloro-2-methylanilino)-2-oxoethyl]amino]benzoate
CID 113176448
methyl 4-[3-(N,3-diacetylanilino)propanoylamino]benzoate
CID 113130750

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-(N-acetyl-3-chloroanilino)acetyl]amino]benzoate?
The IUPAC name of methyl 4-[[2-(N-acetyl-3-chloroanilino)acetyl]amino]benzoate (CID 113171429) is methyl 4-[[2-(N-acetyl-3-chloroanilino)acetyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[2-(N-acetyl-3-chloroanilino)acetyl]amino]benzoate?
The canonical SMILES for methyl 4-[[2-(N-acetyl-3-chloroanilino)acetyl]amino]benzoate is COC(=O)c1ccc(NC(=O)CN(C(C)=O)c2cccc(Cl)c2)cc1.
What is the InChIKey of methyl 4-[[2-(N-acetyl-3-chloroanilino)acetyl]amino]benzoate?
The InChIKey is DKPUTYLLWBGHMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN2O4/c1-12(22)21(16-5-3-4-14(19)10-16)11-17(23)20-15-8-6-13(7-9-15)18(24)25-2/h3-10H,11H2,1-2H3,(H,20,23).
What are the key properties of methyl 4-[[2-(N-acetyl-3-chloroanilino)acetyl]amino]benzoate?
methyl 4-[[2-(N-acetyl-3-chloroanilino)acetyl]amino]benzoate has a molecular weight of 360.80 g/mol, XLogP of 3.12, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-(N-acetyl-3-chloroanilino)acetyl]amino]benzoate is sourced from PubChem (CID 113171429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).