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

C21H24N2O4 — CID 108967835

IUPACmethyl 4-[[3-(2,4-dimethylanilino)-2,2-dimethyl-3-oxopropanoyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)C(C)(C)C(=O)Nc2ccc(C)cc2C)cc1
InChIInChI=1S/C21H24N2O4/c1-13-6-11-17(14(2)12-13)23-20(26)21(3,4)19(25)22-16-9-7-15(8-10-16)18(24)27-5/h6-12H,1-5H3,(H,22,25)(H,23,26)
InChIKeyFYSKJIGLOQUWOD-UHFFFAOYSA-N
MW368.43 g/mol
LogP3.69
Rot. Bonds5

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

methyl 4-[[3-(2,4-dimethylanilino)-2,2-dimethyl-3-oxopropanoyl]amino]benzoate (PubChem CID 108967835) has the molecular formula C21H24N2O4 and a molecular weight of 368.43 g/mol. Its IUPAC name is methyl 4-[[3-(2,4-dimethylanilino)-2,2-dimethyl-3-oxopropanoyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[3-(2,4-dimethylanilino)-2,2-dimethyl-3-oxopropanoyl]amino]benzoate
PubChem CID108967835
Molecular FormulaC21H24N2O4
Molecular Weight368.43 g/mol
Exact Mass368.17
IUPAC Namemethyl 4-[[3-(2,4-dimethylanilino)-2,2-dimethyl-3-oxopropanoyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)C(C)(C)C(=O)Nc2ccc(C)cc2C)cc1
InChIInChI=1S/C21H24N2O4/c1-13-6-11-17(14(2)12-13)23-20(26)21(3,4)19(25)22-16-9-7-15(8-10-16)18(24)27-5/h6-12H,1-5H3,(H,22,25)(H,23,26)
InChIKeyFYSKJIGLOQUWOD-UHFFFAOYSA-N
XLogP3.69
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.43
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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Related Compounds

N-(4-acetylphenyl)-N'-(2,4-dimethylphenyl)-2,2-dimethylpropanediamide
CID 108967830
methyl 4-[[3-(5-chloro-2-methylanilino)-2,2-dimethyl-3-oxopropanoyl]amino]benzoate
CID 108969092
N-(3-chloro-4-methylphenyl)-N'-(2,4-dimethylphenyl)-2,2-dimethylpropanediamide
CID 108967810
methyl 4-[[3-(4-acetylanilino)-2,2-dimethyl-3-oxopropanoyl]amino]benzoate
CID 108969758
methyl 2-[[3-(4-methoxycarbonylanilino)-2,2-dimethyl-3-oxopropanoyl]amino]benzoate
CID 108969825
methyl 4-[[2,2-dimethyl-3-[(3-methylphenyl)methylamino]-3-oxopropanoyl]amino]benzoate
CID 108961919
N-(3-chlorophenyl)-N'-(2,4-dimethylphenyl)-2,2-dimethylpropanediamide
CID 108967805
N-(1,3-benzodioxol-5-yl)-N'-(2,4-dimethylphenyl)-2,2-dimethylpropanediamide
CID 108967844
methyl 4-[[3-[(2,4-dimethylphenyl)sulfamoyl]-4-methylbenzoyl]amino]benzoate
CID 5173913
N-(2,5-dimethylphenyl)-N'-(4-ethylphenyl)-2,2-dimethylpropanediamide
CID 108967866
N-(2,6-difluorophenyl)-N'-(2,4-dimethylphenyl)-2,2-dimethylpropanediamide
CID 108967857
methyl 4-[[2-(4-bromo-2-methylanilino)-2-oxoacetyl]amino]benzoate
CID 108528189

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[3-(2,4-dimethylanilino)-2,2-dimethyl-3-oxopropanoyl]amino]benzoate?
The IUPAC name of methyl 4-[[3-(2,4-dimethylanilino)-2,2-dimethyl-3-oxopropanoyl]amino]benzoate (CID 108967835) is methyl 4-[[3-(2,4-dimethylanilino)-2,2-dimethyl-3-oxopropanoyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[3-(2,4-dimethylanilino)-2,2-dimethyl-3-oxopropanoyl]amino]benzoate?
The canonical SMILES for methyl 4-[[3-(2,4-dimethylanilino)-2,2-dimethyl-3-oxopropanoyl]amino]benzoate is COC(=O)c1ccc(NC(=O)C(C)(C)C(=O)Nc2ccc(C)cc2C)cc1.
What is the InChIKey of methyl 4-[[3-(2,4-dimethylanilino)-2,2-dimethyl-3-oxopropanoyl]amino]benzoate?
The InChIKey is FYSKJIGLOQUWOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O4/c1-13-6-11-17(14(2)12-13)23-20(26)21(3,4)19(25)22-16-9-7-15(8-10-16)18(24)27-5/h6-12H,1-5H3,(H,22,25)(H,23,26).
What are the key properties of methyl 4-[[3-(2,4-dimethylanilino)-2,2-dimethyl-3-oxopropanoyl]amino]benzoate?
methyl 4-[[3-(2,4-dimethylanilino)-2,2-dimethyl-3-oxopropanoyl]amino]benzoate has a molecular weight of 368.43 g/mol, XLogP of 3.69, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[3-(2,4-dimethylanilino)-2,2-dimethyl-3-oxopropanoyl]amino]benzoate is sourced from PubChem (CID 108967835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).