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

C18H16N2O5 — CID 108987464

IUPACmethyl 3-[[2-(4-acetylanilino)-2-oxoacetyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)C(=O)Nc2ccc(C(C)=O)cc2)c1
InChIInChI=1S/C18H16N2O5/c1-11(21)12-6-8-14(9-7-12)19-16(22)17(23)20-15-5-3-4-13(10-15)18(24)25-2/h3-10H,1-2H3,(H,19,22)(H,20,23)
InChIKeyCNYNKPDXLXPGCA-UHFFFAOYSA-N
MW340.34 g/mol
LogP2.25
Rot. Bonds4

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

methyl 3-[[2-(4-acetylanilino)-2-oxoacetyl]amino]benzoate (PubChem CID 108987464) has the molecular formula C18H16N2O5 and a molecular weight of 340.34 g/mol. Its IUPAC name is methyl 3-[[2-(4-acetylanilino)-2-oxoacetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[2-(4-acetylanilino)-2-oxoacetyl]amino]benzoate
PubChem CID108987464
Molecular FormulaC18H16N2O5
Molecular Weight340.34 g/mol
Exact Mass340.11
IUPAC Namemethyl 3-[[2-(4-acetylanilino)-2-oxoacetyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)C(=O)Nc2ccc(C(C)=O)cc2)c1
InChIInChI=1S/C18H16N2O5/c1-11(21)12-6-8-14(9-7-12)19-16(22)17(23)20-15-5-3-4-13(10-15)18(24)25-2/h3-10H,1-2H3,(H,19,22)(H,20,23)
InChIKeyCNYNKPDXLXPGCA-UHFFFAOYSA-N
XLogP2.25
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.34
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

methyl 3-[(2-anilino-2-oxoacetyl)amino]benzoate
CID 108986708
methyl 3-[[2-oxo-2-(4-propan-2-ylanilino)acetyl]amino]benzoate
CID 108986948
methyl 3-acetylbenzoate
CID 15094405
methyl 3-[[2-(4-bromo-3-methylanilino)-2-oxoacetyl]amino]benzoate
CID 108987523
methyl 4-[[2-(3-acetylanilino)-2-oxoethyl]amino]benzoate
CID 26506872
methyl 3-[2-(4-acetylphenoxy)propanoylamino]benzoate
CID 17413178
N'-(3-acetylphenyl)-N-(4-propan-2-yloxyphenyl)oxamide
CID 108987363
methyl 3-(carbamoylamino)benzoate
CID 2822841
methyl 3-[[4-(4-acetylanilino)pyridine-2-carbonyl]amino]benzoate
CID 109222174
N-(3-acetylphenyl)-N'-(4-acetylphenyl)-2,2-dimethylpropanediamide
CID 108969722
methyl 3-[(3-anilino-3-oxopropanoyl)amino]benzoate
CID 108952857
N'-(3-acetylphenyl)-N-[4-(diethylamino)phenyl]oxamide
CID 108515024

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-(4-acetylanilino)-2-oxoacetyl]amino]benzoate?
The IUPAC name of methyl 3-[[2-(4-acetylanilino)-2-oxoacetyl]amino]benzoate (CID 108987464) is methyl 3-[[2-(4-acetylanilino)-2-oxoacetyl]amino]benzoate.
What is the SMILES notation for methyl 3-[[2-(4-acetylanilino)-2-oxoacetyl]amino]benzoate?
The canonical SMILES for methyl 3-[[2-(4-acetylanilino)-2-oxoacetyl]amino]benzoate is COC(=O)c1cccc(NC(=O)C(=O)Nc2ccc(C(C)=O)cc2)c1.
What is the InChIKey of methyl 3-[[2-(4-acetylanilino)-2-oxoacetyl]amino]benzoate?
The InChIKey is CNYNKPDXLXPGCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O5/c1-11(21)12-6-8-14(9-7-12)19-16(22)17(23)20-15-5-3-4-13(10-15)18(24)25-2/h3-10H,1-2H3,(H,19,22)(H,20,23).
What are the key properties of methyl 3-[[2-(4-acetylanilino)-2-oxoacetyl]amino]benzoate?
methyl 3-[[2-(4-acetylanilino)-2-oxoacetyl]amino]benzoate has a molecular weight of 340.34 g/mol, XLogP of 2.25, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-(4-acetylanilino)-2-oxoacetyl]amino]benzoate is sourced from PubChem (CID 108987464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).