methyl 2-[[3-(2,5-dimethylanilino)-2,2-dimethyl-3-oxopropanoyl]amino]benzoate

C21H24N2O4 — CID 108967901

IUPACmethyl 2-[[3-(2,5-dimethylanilino)-2,2-dimethyl-3-oxopropanoyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)C(C)(C)C(=O)Nc1cc(C)ccc1C
InChIInChI=1S/C21H24N2O4/c1-13-10-11-14(2)17(12-13)23-20(26)21(3,4)19(25)22-16-9-7-6-8-15(16)18(24)27-5/h6-12H,1-5H3,(H,22,25)(H,23,26)
InChIKeyLAGRVGDHQCFQKX-UHFFFAOYSA-N
MW368.43 g/mol
LogP3.69
Rot. Bonds5

About methyl 2-[[3-(2,5-dimethylanilino)-2,2-dimethyl-3-oxopropanoyl]amino]benzoate

methyl 2-[[3-(2,5-dimethylanilino)-2,2-dimethyl-3-oxopropanoyl]amino]benzoate (PubChem CID 108967901) has the molecular formula C21H24N2O4 and a molecular weight of 368.43 g/mol. Its IUPAC name is methyl 2-[[3-(2,5-dimethylanilino)-2,2-dimethyl-3-oxopropanoyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[3-(2,5-dimethylanilino)-2,2-dimethyl-3-oxopropanoyl]amino]benzoate
PubChem CID108967901
Molecular FormulaC21H24N2O4
Molecular Weight368.43 g/mol
Exact Mass368.17
IUPAC Namemethyl 2-[[3-(2,5-dimethylanilino)-2,2-dimethyl-3-oxopropanoyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)C(C)(C)C(=O)Nc1cc(C)ccc1C
InChIInChI=1S/C21H24N2O4/c1-13-10-11-14(2)17(12-13)23-20(26)21(3,4)19(25)22-16-9-7-6-8-15(16)18(24)27-5/h6-12H,1-5H3,(H,22,25)(H,23,26)
InChIKeyLAGRVGDHQCFQKX-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 2-[[3-(2,5-dimethylanilino)-2,2-dimethyl-3-oxopropanoyl]amino]benzoate with MolForge

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Related Compounds

methyl 2-[[2,2-dimethyl-3-(3-methylanilino)-3-oxopropanoyl]amino]benzoate
CID 108967382
N-tert-butyl-N'-(2,5-dimethylphenyl)-2,2-dimethylpropanediamide
CID 108965970
N-(2,5-dimethylphenyl)-N'-(2-methoxy-5-methylphenyl)-2,2-dimethylpropanediamide
CID 108967888
methyl 2-[[2,2-dimethyl-3-oxo-3-(propan-2-ylamino)propanoyl]amino]benzoate
CID 108957317
methyl 2-(2,2-dimethylpropanoylamino)benzoate
CID 546733
methyl 2-[[3-(4-methoxycarbonylanilino)-2,2-dimethyl-3-oxopropanoyl]amino]benzoate
CID 108969825
3-(2,5-dimethylanilino)-2,2-dimethyl-3-oxopropanoic acid
CID 82821167
ethyl 2-[(2,5-dimethylphenyl)carbamoylamino]benzoate
CID 108991348
methyl 2-(2,2-dichloropropanoylamino)benzoate
CID 10660048
N-(2,5-dimethylphenyl)-2,2-dimethyl-N'-(1-phenylethyl)propanediamide
CID 108962157
methyl 2-[[2,2-dimethyl-3-oxo-3-(3-phenylpropylamino)propanoyl]amino]benzoate
CID 108965859
methyl 2-[[2-(2,4-dimethylphenyl)acetyl]amino]benzoate
CID 100583620

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[3-(2,5-dimethylanilino)-2,2-dimethyl-3-oxopropanoyl]amino]benzoate?
The IUPAC name of methyl 2-[[3-(2,5-dimethylanilino)-2,2-dimethyl-3-oxopropanoyl]amino]benzoate (CID 108967901) is methyl 2-[[3-(2,5-dimethylanilino)-2,2-dimethyl-3-oxopropanoyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[3-(2,5-dimethylanilino)-2,2-dimethyl-3-oxopropanoyl]amino]benzoate?
The canonical SMILES for methyl 2-[[3-(2,5-dimethylanilino)-2,2-dimethyl-3-oxopropanoyl]amino]benzoate is COC(=O)c1ccccc1NC(=O)C(C)(C)C(=O)Nc1cc(C)ccc1C.
What is the InChIKey of methyl 2-[[3-(2,5-dimethylanilino)-2,2-dimethyl-3-oxopropanoyl]amino]benzoate?
The InChIKey is LAGRVGDHQCFQKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O4/c1-13-10-11-14(2)17(12-13)23-20(26)21(3,4)19(25)22-16-9-7-6-8-15(16)18(24)27-5/h6-12H,1-5H3,(H,22,25)(H,23,26).
What are the key properties of methyl 2-[[3-(2,5-dimethylanilino)-2,2-dimethyl-3-oxopropanoyl]amino]benzoate?
methyl 2-[[3-(2,5-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 2-[[3-(2,5-dimethylanilino)-2,2-dimethyl-3-oxopropanoyl]amino]benzoate is sourced from PubChem (CID 108967901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).