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

C20H22N2O4 — CID 108967382

IUPACmethyl 2-[[2,2-dimethyl-3-(3-methylanilino)-3-oxopropanoyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)C(C)(C)C(=O)Nc1cccc(C)c1
InChIInChI=1S/C20H22N2O4/c1-13-8-7-9-14(12-13)21-18(24)20(2,3)19(25)22-16-11-6-5-10-15(16)17(23)26-4/h5-12H,1-4H3,(H,21,24)(H,22,25)
InChIKeyILWKUEFQISFQAB-UHFFFAOYSA-N
MW354.41 g/mol
LogP3.39
Rot. Bonds5

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

methyl 2-[[2,2-dimethyl-3-(3-methylanilino)-3-oxopropanoyl]amino]benzoate (PubChem CID 108967382) has the molecular formula C20H22N2O4 and a molecular weight of 354.41 g/mol. Its IUPAC name is methyl 2-[[2,2-dimethyl-3-(3-methylanilino)-3-oxopropanoyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[2,2-dimethyl-3-(3-methylanilino)-3-oxopropanoyl]amino]benzoate
PubChem CID108967382
Molecular FormulaC20H22N2O4
Molecular Weight354.41 g/mol
Exact Mass354.16
IUPAC Namemethyl 2-[[2,2-dimethyl-3-(3-methylanilino)-3-oxopropanoyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)C(C)(C)C(=O)Nc1cccc(C)c1
InChIInChI=1S/C20H22N2O4/c1-13-8-7-9-14(12-13)21-18(24)20(2,3)19(25)22-16-11-6-5-10-15(16)17(23)26-4/h5-12H,1-4H3,(H,21,24)(H,22,25)
InChIKeyILWKUEFQISFQAB-UHFFFAOYSA-N
XLogP3.39
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[[3-(2,5-dimethylanilino)-2,2-dimethyl-3-oxopropanoyl]amino]benzoate
CID 108967901
methyl 2-[[3-(4-methoxycarbonylanilino)-2,2-dimethyl-3-oxopropanoyl]amino]benzoate
CID 108969825
2,2-dimethyl-N-(3-methylphenyl)-N'-(2-propan-2-ylphenyl)propanediamide
CID 108967343
N-(2-cyanophenyl)-2,2-dimethyl-N'-(3-methylphenyl)propanediamide
CID 108967421
N-(4-chloro-2,5-dimethoxyphenyl)-2,2-dimethyl-N'-(3-methylphenyl)propanediamide
CID 108967417
N-(2,3-dichlorophenyl)-2,2-dimethyl-N'-(3-methylphenyl)propanediamide
CID 108967416
methyl 2-[[2,2-dimethyl-3-oxo-3-(propan-2-ylamino)propanoyl]amino]benzoate
CID 108957317
methyl 2-(2,2-dimethylpropanoylamino)benzoate
CID 546733
N-(2,4-dimethoxyphenyl)-2,2-dimethyl-N'-(3-methylphenyl)propanediamide
CID 108967373
methyl 3-[[3-(2-methoxyanilino)-2,2-dimethyl-3-oxopropanoyl]amino]benzoate
CID 108969318
methyl 2-(2,2-dichloropropanoylamino)benzoate
CID 10660048
N-(2,4-dichlorophenyl)-2,2-dimethyl-N'-(3-methylphenyl)propanediamide
CID 108967412

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2,2-dimethyl-3-(3-methylanilino)-3-oxopropanoyl]amino]benzoate?
The IUPAC name of methyl 2-[[2,2-dimethyl-3-(3-methylanilino)-3-oxopropanoyl]amino]benzoate (CID 108967382) is methyl 2-[[2,2-dimethyl-3-(3-methylanilino)-3-oxopropanoyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[2,2-dimethyl-3-(3-methylanilino)-3-oxopropanoyl]amino]benzoate?
The canonical SMILES for methyl 2-[[2,2-dimethyl-3-(3-methylanilino)-3-oxopropanoyl]amino]benzoate is COC(=O)c1ccccc1NC(=O)C(C)(C)C(=O)Nc1cccc(C)c1.
What is the InChIKey of methyl 2-[[2,2-dimethyl-3-(3-methylanilino)-3-oxopropanoyl]amino]benzoate?
The InChIKey is ILWKUEFQISFQAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O4/c1-13-8-7-9-14(12-13)21-18(24)20(2,3)19(25)22-16-11-6-5-10-15(16)17(23)26-4/h5-12H,1-4H3,(H,21,24)(H,22,25).
What are the key properties of methyl 2-[[2,2-dimethyl-3-(3-methylanilino)-3-oxopropanoyl]amino]benzoate?
methyl 2-[[2,2-dimethyl-3-(3-methylanilino)-3-oxopropanoyl]amino]benzoate has a molecular weight of 354.41 g/mol, XLogP of 3.39, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2,2-dimethyl-3-(3-methylanilino)-3-oxopropanoyl]amino]benzoate is sourced from PubChem (CID 108967382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).