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

C18H17ClN2O4 — CID 113176290

IUPACmethyl 3-[acetyl-[2-(4-chloroanilino)-2-oxoethyl]amino]benzoate
SMILESCOC(=O)c1cccc(N(CC(=O)Nc2ccc(Cl)cc2)C(C)=O)c1
InChIInChI=1S/C18H17ClN2O4/c1-12(22)21(16-5-3-4-13(10-16)18(24)25-2)11-17(23)20-15-8-6-14(19)7-9-15/h3-10H,11H2,1-2H3,(H,20,23)
InChIKeyVJFYORGSBBGRPR-UHFFFAOYSA-N
MW360.80 g/mol
LogP3.12
Rot. Bonds5

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

methyl 3-[acetyl-[2-(4-chloroanilino)-2-oxoethyl]amino]benzoate (PubChem CID 113176290) has the molecular formula C18H17ClN2O4 and a molecular weight of 360.80 g/mol. Its IUPAC name is methyl 3-[acetyl-[2-(4-chloroanilino)-2-oxoethyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[acetyl-[2-(4-chloroanilino)-2-oxoethyl]amino]benzoate
PubChem CID113176290
Molecular FormulaC18H17ClN2O4
Molecular Weight360.80 g/mol
Exact Mass360.09
IUPAC Namemethyl 3-[acetyl-[2-(4-chloroanilino)-2-oxoethyl]amino]benzoate
SMILESCOC(=O)c1cccc(N(CC(=O)Nc2ccc(Cl)cc2)C(C)=O)c1
InChIInChI=1S/C18H17ClN2O4/c1-12(22)21(16-5-3-4-13(10-16)18(24)25-2)11-17(23)20-15-8-6-14(19)7-9-15/h3-10H,11H2,1-2H3,(H,20,23)
InChIKeyVJFYORGSBBGRPR-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

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Related Compounds

methyl 4-[[2-(N-acetyl-3-chloroanilino)acetyl]amino]benzoate
CID 113171429
methyl 3-[acetyl-[2-(4-tert-butylanilino)-2-oxoethyl]amino]benzoate
CID 113176285
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 3-[acetyl-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]amino]benzoate
CID 113176223
methyl 4-[[2-(N-acetyl-3-chloro-4-methylanilino)acetyl]amino]benzoate
CID 113172297
methyl 3-[[2-[N-acetyl-4-(diethylamino)anilino]acetyl]amino]benzoate
CID 113176932
2-(N,3-diacetylanilino)-N-phenylacetamide
CID 113175453
methyl 3-[[2-(N-acetyl-4-propan-2-ylanilino)acetyl]amino]benzoate
CID 113169884
methyl 3-[acetyl-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]amino]benzoate
CID 113176222
2-(N-acetyl-3,5-dimethylanilino)-N-(4-chlorophenyl)acetamide
CID 113168546
methyl 4-[acetyl-[2-(3-acetylanilino)-2-oxoethyl]amino]benzoate
CID 113176469

Frequently Asked Questions

What is the IUPAC name of methyl 3-[acetyl-[2-(4-chloroanilino)-2-oxoethyl]amino]benzoate?
The IUPAC name of methyl 3-[acetyl-[2-(4-chloroanilino)-2-oxoethyl]amino]benzoate (CID 113176290) is methyl 3-[acetyl-[2-(4-chloroanilino)-2-oxoethyl]amino]benzoate.
What is the SMILES notation for methyl 3-[acetyl-[2-(4-chloroanilino)-2-oxoethyl]amino]benzoate?
The canonical SMILES for methyl 3-[acetyl-[2-(4-chloroanilino)-2-oxoethyl]amino]benzoate is COC(=O)c1cccc(N(CC(=O)Nc2ccc(Cl)cc2)C(C)=O)c1.
What is the InChIKey of methyl 3-[acetyl-[2-(4-chloroanilino)-2-oxoethyl]amino]benzoate?
The InChIKey is VJFYORGSBBGRPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN2O4/c1-12(22)21(16-5-3-4-13(10-16)18(24)25-2)11-17(23)20-15-8-6-14(19)7-9-15/h3-10H,11H2,1-2H3,(H,20,23).
What are the key properties of methyl 3-[acetyl-[2-(4-chloroanilino)-2-oxoethyl]amino]benzoate?
methyl 3-[acetyl-[2-(4-chloroanilino)-2-oxoethyl]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 3-[acetyl-[2-(4-chloroanilino)-2-oxoethyl]amino]benzoate is sourced from PubChem (CID 113176290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).