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

C21H24N2O4 — CID 108967621

IUPACethyl 2-[[2,2-dimethyl-3-(N-methylanilino)-3-oxopropanoyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)C(C)(C)C(=O)N(C)c1ccccc1
InChIInChI=1S/C21H24N2O4/c1-5-27-18(24)16-13-9-10-14-17(16)22-19(25)21(2,3)20(26)23(4)15-11-7-6-8-12-15/h6-14H,5H2,1-4H3,(H,22,25)
InChIKeyNLZHXKSVIVYUST-UHFFFAOYSA-N
MW368.43 g/mol
LogP3.49
Rot. Bonds6

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

ethyl 2-[[2,2-dimethyl-3-(N-methylanilino)-3-oxopropanoyl]amino]benzoate (PubChem CID 108967621) has the molecular formula C21H24N2O4 and a molecular weight of 368.43 g/mol. Its IUPAC name is ethyl 2-[[2,2-dimethyl-3-(N-methylanilino)-3-oxopropanoyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 2-[[2,2-dimethyl-3-(N-methylanilino)-3-oxopropanoyl]amino]benzoate
PubChem CID108967621
Molecular FormulaC21H24N2O4
Molecular Weight368.43 g/mol
Exact Mass368.17
IUPAC Nameethyl 2-[[2,2-dimethyl-3-(N-methylanilino)-3-oxopropanoyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)C(C)(C)C(=O)N(C)c1ccccc1
InChIInChI=1S/C21H24N2O4/c1-5-27-18(24)16-13-9-10-14-17(16)22-19(25)21(2,3)20(26)23(4)15-11-7-6-8-12-15/h6-14H,5H2,1-4H3,(H,22,25)
InChIKeyNLZHXKSVIVYUST-UHFFFAOYSA-N
XLogP3.49
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.43
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[[2,2-dimethyl-3-oxo-3-(propylamino)propanoyl]amino]benzoate
CID 108957160
[2-(2-ethoxycarbonylanilino)-2-oxoethyl] 2-[methyl(phenyl)carbamoyl]benzoate
CID 2706272
ethyl 2-[[2,2-dimethyl-3-oxo-3-(pentylamino)propanoyl]amino]benzoate
CID 108966468
ethyl 2-[[3-(4-ethylpiperazin-1-yl)-2,2-dimethyl-3-oxopropanoyl]amino]benzoate
CID 108961005
methyl 2-[[2-(2-ethoxycarbonylanilino)-2-oxoacetyl]amino]benzoate
CID 108501747
ethyl 2-[[3-(4-formylpiperazin-1-yl)-2,2-dimethyl-3-oxopropanoyl]amino]benzoate
CID 108961167
N,2,2-trimethyl-N-phenyl-N'-(2-propan-2-yloxyphenyl)propanediamide
CID 108967570
ethyl 2-[[3-[(4-fluorophenyl)methylamino]-2,2-dimethyl-3-oxopropanoyl]amino]benzoate
CID 108962647
ethyl 2-(propanoylamino)benzoate
CID 4190428
ethyl 2-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2,2-dimethyl-3-oxopropanoyl]amino]benzoate
CID 108964031
ethyl 2-[[2-(4-methoxyphenyl)-2-methylpropanoyl]amino]benzoate
CID 113197630
ethyl 2-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanoylamino)benzoate
CID 5086660

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2,2-dimethyl-3-(N-methylanilino)-3-oxopropanoyl]amino]benzoate?
The IUPAC name of ethyl 2-[[2,2-dimethyl-3-(N-methylanilino)-3-oxopropanoyl]amino]benzoate (CID 108967621) is ethyl 2-[[2,2-dimethyl-3-(N-methylanilino)-3-oxopropanoyl]amino]benzoate.
What is the SMILES notation for ethyl 2-[[2,2-dimethyl-3-(N-methylanilino)-3-oxopropanoyl]amino]benzoate?
The canonical SMILES for ethyl 2-[[2,2-dimethyl-3-(N-methylanilino)-3-oxopropanoyl]amino]benzoate is CCOC(=O)c1ccccc1NC(=O)C(C)(C)C(=O)N(C)c1ccccc1.
What is the InChIKey of ethyl 2-[[2,2-dimethyl-3-(N-methylanilino)-3-oxopropanoyl]amino]benzoate?
The InChIKey is NLZHXKSVIVYUST-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O4/c1-5-27-18(24)16-13-9-10-14-17(16)22-19(25)21(2,3)20(26)23(4)15-11-7-6-8-12-15/h6-14H,5H2,1-4H3,(H,22,25).
What are the key properties of ethyl 2-[[2,2-dimethyl-3-(N-methylanilino)-3-oxopropanoyl]amino]benzoate?
ethyl 2-[[2,2-dimethyl-3-(N-methylanilino)-3-oxopropanoyl]amino]benzoate has a molecular weight of 368.43 g/mol, XLogP of 3.49, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2,2-dimethyl-3-(N-methylanilino)-3-oxopropanoyl]amino]benzoate is sourced from PubChem (CID 108967621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).