methyl 4-[[3-(4-acetylanilino)-2,2-dimethyl-3-oxopropanoyl]amino]benzoate

C21H22N2O5 — CID 108969758

IUPACmethyl 4-[[3-(4-acetylanilino)-2,2-dimethyl-3-oxopropanoyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)C(C)(C)C(=O)Nc2ccc(C(C)=O)cc2)cc1
InChIInChI=1S/C21H22N2O5/c1-13(24)14-5-9-16(10-6-14)22-19(26)21(2,3)20(27)23-17-11-7-15(8-12-17)18(25)28-4/h5-12H,1-4H3,(H,22,26)(H,23,27)
InChIKeyBBRPFYJYFJGXKT-UHFFFAOYSA-N
MW382.42 g/mol
LogP3.28
Rot. Bonds6

About methyl 4-[[3-(4-acetylanilino)-2,2-dimethyl-3-oxopropanoyl]amino]benzoate

methyl 4-[[3-(4-acetylanilino)-2,2-dimethyl-3-oxopropanoyl]amino]benzoate (PubChem CID 108969758) has the molecular formula C21H22N2O5 and a molecular weight of 382.42 g/mol. Its IUPAC name is methyl 4-[[3-(4-acetylanilino)-2,2-dimethyl-3-oxopropanoyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[3-(4-acetylanilino)-2,2-dimethyl-3-oxopropanoyl]amino]benzoate
PubChem CID108969758
Molecular FormulaC21H22N2O5
Molecular Weight382.42 g/mol
Exact Mass382.15
IUPAC Namemethyl 4-[[3-(4-acetylanilino)-2,2-dimethyl-3-oxopropanoyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)C(C)(C)C(=O)Nc2ccc(C(C)=O)cc2)cc1
InChIInChI=1S/C21H22N2O5/c1-13(24)14-5-9-16(10-6-14)22-19(26)21(2,3)20(27)23-17-11-7-15(8-12-17)18(25)28-4/h5-12H,1-4H3,(H,22,26)(H,23,27)
InChIKeyBBRPFYJYFJGXKT-UHFFFAOYSA-N
XLogP3.28
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.42
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze methyl 4-[[3-(4-acetylanilino)-2,2-dimethyl-3-oxopropanoyl]amino]benzoate with MolForge

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Related Compounds

ethyl 4-[[3-(4-acetylanilino)-2,2-dimethyl-3-oxopropanoyl]amino]benzoate
CID 108969766
N-(4-acetylphenyl)-N'-(4-chlorophenyl)-2,2-dimethylpropanediamide
CID 108968994
N-(4-acetylphenyl)-2-methoxy-2-methylpropanamide
CID 113233232
methyl 2-[[3-(4-methoxycarbonylanilino)-2,2-dimethyl-3-oxopropanoyl]amino]benzoate
CID 108969825
N-(3-acetylphenyl)-N'-(4-acetylphenyl)-2,2-dimethylpropanediamide
CID 108969722
N-(4-acetylphenyl)-2,2-dimethyl-N'-propan-2-ylpropanediamide
CID 108957314
methyl 4-[[2,2-dimethyl-3-(4-methylpiperazin-1-yl)-3-oxopropanoyl]amino]benzoate
CID 108960803
methyl 4-[(2,2-dimethyl-3-oxo-3-piperidin-1-ylpropanoyl)amino]benzoate
CID 108958865
methyl 4-[[3-(2,4-dimethylanilino)-2,2-dimethyl-3-oxopropanoyl]amino]benzoate
CID 108967835
N-(4-acetylphenyl)-N'-(3-methoxypropyl)-2,2-dimethylpropanediamide
CID 108959753
methyl 4-[[3-(4-acetylanilino)-3-oxopropyl]amino]benzoate
CID 109040990
N-(4-acetylphenyl)-N'-[(4-methoxyphenyl)methyl]-2,2-dimethylpropanediamide
CID 108963093

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[3-(4-acetylanilino)-2,2-dimethyl-3-oxopropanoyl]amino]benzoate?
The IUPAC name of methyl 4-[[3-(4-acetylanilino)-2,2-dimethyl-3-oxopropanoyl]amino]benzoate (CID 108969758) is methyl 4-[[3-(4-acetylanilino)-2,2-dimethyl-3-oxopropanoyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[3-(4-acetylanilino)-2,2-dimethyl-3-oxopropanoyl]amino]benzoate?
The canonical SMILES for methyl 4-[[3-(4-acetylanilino)-2,2-dimethyl-3-oxopropanoyl]amino]benzoate is COC(=O)c1ccc(NC(=O)C(C)(C)C(=O)Nc2ccc(C(C)=O)cc2)cc1.
What is the InChIKey of methyl 4-[[3-(4-acetylanilino)-2,2-dimethyl-3-oxopropanoyl]amino]benzoate?
The InChIKey is BBRPFYJYFJGXKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O5/c1-13(24)14-5-9-16(10-6-14)22-19(26)21(2,3)20(27)23-17-11-7-15(8-12-17)18(25)28-4/h5-12H,1-4H3,(H,22,26)(H,23,27).
What are the key properties of methyl 4-[[3-(4-acetylanilino)-2,2-dimethyl-3-oxopropanoyl]amino]benzoate?
methyl 4-[[3-(4-acetylanilino)-2,2-dimethyl-3-oxopropanoyl]amino]benzoate has a molecular weight of 382.42 g/mol, XLogP of 3.28, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[3-(4-acetylanilino)-2,2-dimethyl-3-oxopropanoyl]amino]benzoate is sourced from PubChem (CID 108969758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).