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

C20H20N2O5 — CID 113176469

IUPACmethyl 4-[acetyl-[2-(3-acetylanilino)-2-oxoethyl]amino]benzoate
SMILESCOC(=O)c1ccc(N(CC(=O)Nc2cccc(C(C)=O)c2)C(C)=O)cc1
InChIInChI=1S/C20H20N2O5/c1-13(23)16-5-4-6-17(11-16)21-19(25)12-22(14(2)24)18-9-7-15(8-10-18)20(26)27-3/h4-11H,12H2,1-3H3,(H,21,25)
InChIKeyDDFQNKVAAHUIJM-UHFFFAOYSA-N
MW368.39 g/mol
LogP2.67
Rot. Bonds6

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

methyl 4-[acetyl-[2-(3-acetylanilino)-2-oxoethyl]amino]benzoate (PubChem CID 113176469) has the molecular formula C20H20N2O5 and a molecular weight of 368.39 g/mol. Its IUPAC name is methyl 4-[acetyl-[2-(3-acetylanilino)-2-oxoethyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[acetyl-[2-(3-acetylanilino)-2-oxoethyl]amino]benzoate
PubChem CID113176469
Molecular FormulaC20H20N2O5
Molecular Weight368.39 g/mol
Exact Mass368.14
IUPAC Namemethyl 4-[acetyl-[2-(3-acetylanilino)-2-oxoethyl]amino]benzoate
SMILESCOC(=O)c1ccc(N(CC(=O)Nc2cccc(C(C)=O)c2)C(C)=O)cc1
InChIInChI=1S/C20H20N2O5/c1-13(23)16-5-4-6-17(11-16)21-19(25)12-22(14(2)24)18-9-7-15(8-10-18)20(26)27-3/h4-11H,12H2,1-3H3,(H,21,25)
InChIKeyDDFQNKVAAHUIJM-UHFFFAOYSA-N
XLogP2.67
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.39
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-[[2-[N-acetyl-4-(diethylamino)anilino]acetyl]amino]benzoate
CID 113176932
methyl 3-[[2-(N-acetyl-4-propan-2-ylanilino)acetyl]amino]benzoate
CID 113169884
2-(N-acetyl-4-bromoanilino)-N-(3-acetylphenyl)acetamide
CID 113173010
methyl 4-[acetyl-[2-(4-methylanilino)-2-oxoethyl]amino]benzoate
CID 113176421
2-(N-acetyl-3-bromoanilino)-N-(3-acetylphenyl)acetamide
CID 113177964
2-(N,3-diacetylanilino)-N-phenylacetamide
CID 113175453
methyl 4-[[2-(N-acetyl-3-chloroanilino)acetyl]amino]benzoate
CID 113171429
methyl 3-[[2-(N-acetyl-2-ethylanilino)acetyl]amino]benzoate
CID 113169158
methyl 4-[3-(N,3-diacetylanilino)propanoylamino]benzoate
CID 113130750
methyl 3-[[2-(N-acetyl-2,3-dimethylanilino)acetyl]amino]benzoate
CID 113168964
methyl 4-[acetyl-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]amino]benzoate
CID 113176468
methyl 4-[[2-(3-acetylanilino)-2-oxoethyl]amino]benzoate
CID 26506872

Frequently Asked Questions

What is the IUPAC name of methyl 4-[acetyl-[2-(3-acetylanilino)-2-oxoethyl]amino]benzoate?
The IUPAC name of methyl 4-[acetyl-[2-(3-acetylanilino)-2-oxoethyl]amino]benzoate (CID 113176469) is methyl 4-[acetyl-[2-(3-acetylanilino)-2-oxoethyl]amino]benzoate.
What is the SMILES notation for methyl 4-[acetyl-[2-(3-acetylanilino)-2-oxoethyl]amino]benzoate?
The canonical SMILES for methyl 4-[acetyl-[2-(3-acetylanilino)-2-oxoethyl]amino]benzoate is COC(=O)c1ccc(N(CC(=O)Nc2cccc(C(C)=O)c2)C(C)=O)cc1.
What is the InChIKey of methyl 4-[acetyl-[2-(3-acetylanilino)-2-oxoethyl]amino]benzoate?
The InChIKey is DDFQNKVAAHUIJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O5/c1-13(23)16-5-4-6-17(11-16)21-19(25)12-22(14(2)24)18-9-7-15(8-10-18)20(26)27-3/h4-11H,12H2,1-3H3,(H,21,25).
What are the key properties of methyl 4-[acetyl-[2-(3-acetylanilino)-2-oxoethyl]amino]benzoate?
methyl 4-[acetyl-[2-(3-acetylanilino)-2-oxoethyl]amino]benzoate has a molecular weight of 368.39 g/mol, XLogP of 2.67, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[acetyl-[2-(3-acetylanilino)-2-oxoethyl]amino]benzoate is sourced from PubChem (CID 113176469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).