ethyl 4-[[2-(N-acetyl-5-chloro-2-methylanilino)acetyl]amino]benzoate

C20H21ClN2O4 — CID 113171974

IUPACethyl 4-[[2-(N-acetyl-5-chloro-2-methylanilino)acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CN(C(C)=O)c2cc(Cl)ccc2C)cc1
InChIInChI=1S/C20H21ClN2O4/c1-4-27-20(26)15-6-9-17(10-7-15)22-19(25)12-23(14(3)24)18-11-16(21)8-5-13(18)2/h5-11H,4,12H2,1-3H3,(H,22,25)
InChIKeyWIVJNKUHSOTCAD-UHFFFAOYSA-N
MW388.85 g/mol
LogP3.82
Rot. Bonds6

About ethyl 4-[[2-(N-acetyl-5-chloro-2-methylanilino)acetyl]amino]benzoate

ethyl 4-[[2-(N-acetyl-5-chloro-2-methylanilino)acetyl]amino]benzoate (PubChem CID 113171974) has the molecular formula C20H21ClN2O4 and a molecular weight of 388.85 g/mol. Its IUPAC name is ethyl 4-[[2-(N-acetyl-5-chloro-2-methylanilino)acetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2-(N-acetyl-5-chloro-2-methylanilino)acetyl]amino]benzoate
PubChem CID113171974
Molecular FormulaC20H21ClN2O4
Molecular Weight388.85 g/mol
Exact Mass388.12
IUPAC Nameethyl 4-[[2-(N-acetyl-5-chloro-2-methylanilino)acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CN(C(C)=O)c2cc(Cl)ccc2C)cc1
InChIInChI=1S/C20H21ClN2O4/c1-4-27-20(26)15-6-9-17(10-7-15)22-19(25)12-23(14(3)24)18-11-16(21)8-5-13(18)2/h5-11H,4,12H2,1-3H3,(H,22,25)
InChIKeyWIVJNKUHSOTCAD-UHFFFAOYSA-N
XLogP3.82
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.85
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(N-acetyl-5-chloro-2-methylanilino)-N-(4-methylphenyl)acetamide
CID 113171908
ethyl 4-[[2-(N-acetyl-4-chloroanilino)acetyl]amino]benzoate
CID 113171636
2-(N-acetyl-5-chloro-2-methylanilino)-N-(3-methoxyphenyl)acetamide
CID 113171944
ethyl 4-[acetyl-[2-(4-fluoroanilino)-2-oxoethyl]amino]benzoate
CID 113178882
N-(4-acetamidophenyl)-3-(N-acetyl-5-chloro-2-methylanilino)propanamide
CID 113127781
2-(N-acetyl-2,5-dimethylanilino)-N-(4-chloro-2-methylphenyl)acetamide
CID 113168161
2-(N-acetyl-2,5-dimethylanilino)-N-(3-chloro-4-fluorophenyl)acetamide
CID 113168163
ethyl 4-[[2-[acetyl-(5-methyl-1,2-oxazol-3-yl)amino]acetyl]amino]benzoate
CID 113181912
methyl 4-[[2-(N-acetyl-3-chloro-4-methylanilino)acetyl]amino]benzoate
CID 113172297
2-(N-acetyl-5-chloro-2-methylanilino)-N-(2-chloro-4,6-dimethylphenyl)acetamide
CID 113171939
ethyl 4-[[2-[acetyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]acetyl]amino]benzoate
CID 113178523
2-(N-acetyl-4-chloro-2-methylanilino)-N-(3-methylphenyl)acetamide
CID 113172074

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-(N-acetyl-5-chloro-2-methylanilino)acetyl]amino]benzoate?
The IUPAC name of ethyl 4-[[2-(N-acetyl-5-chloro-2-methylanilino)acetyl]amino]benzoate (CID 113171974) is ethyl 4-[[2-(N-acetyl-5-chloro-2-methylanilino)acetyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[2-(N-acetyl-5-chloro-2-methylanilino)acetyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[2-(N-acetyl-5-chloro-2-methylanilino)acetyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)CN(C(C)=O)c2cc(Cl)ccc2C)cc1.
What is the InChIKey of ethyl 4-[[2-(N-acetyl-5-chloro-2-methylanilino)acetyl]amino]benzoate?
The InChIKey is WIVJNKUHSOTCAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN2O4/c1-4-27-20(26)15-6-9-17(10-7-15)22-19(25)12-23(14(3)24)18-11-16(21)8-5-13(18)2/h5-11H,4,12H2,1-3H3,(H,22,25).
What are the key properties of ethyl 4-[[2-(N-acetyl-5-chloro-2-methylanilino)acetyl]amino]benzoate?
ethyl 4-[[2-(N-acetyl-5-chloro-2-methylanilino)acetyl]amino]benzoate has a molecular weight of 388.85 g/mol, XLogP of 3.82, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-(N-acetyl-5-chloro-2-methylanilino)acetyl]amino]benzoate is sourced from PubChem (CID 113171974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).