diethyl 2-(N-benzoyl-2-methylanilino)propanedioate

C21H23NO5 — CID 13130439

IUPACdiethyl 2-(N-benzoyl-2-methylanilino)propanedioate
SMILESCCOC(=O)C(C(=O)OCC)N(C(=O)c1ccccc1)c1ccccc1C
InChIInChI=1S/C21H23NO5/c1-4-26-20(24)18(21(25)27-5-2)22(17-14-10-9-11-15(17)3)19(23)16-12-7-6-8-13-16/h6-14,18H,4-5H2,1-3H3
InChIKeyOIDUDYQMCIOGBE-UHFFFAOYSA-N
MW369.42 g/mol
LogP3.14
Rot. Bonds7

About diethyl 2-(N-benzoyl-2-methylanilino)propanedioate

diethyl 2-(N-benzoyl-2-methylanilino)propanedioate (PubChem CID 13130439) has the molecular formula C21H23NO5 and a molecular weight of 369.42 g/mol. Its IUPAC name is diethyl 2-(N-benzoyl-2-methylanilino)propanedioate.

Molecular Properties

Compound Namediethyl 2-(N-benzoyl-2-methylanilino)propanedioate
PubChem CID13130439
Molecular FormulaC21H23NO5
Molecular Weight369.42 g/mol
Exact Mass369.16
IUPAC Namediethyl 2-(N-benzoyl-2-methylanilino)propanedioate
SMILESCCOC(=O)C(C(=O)OCC)N(C(=O)c1ccccc1)c1ccccc1C
InChIInChI=1S/C21H23NO5/c1-4-26-20(24)18(21(25)27-5-2)22(17-14-10-9-11-15(17)3)19(23)16-12-7-6-8-13-16/h6-14,18H,4-5H2,1-3H3
InChIKeyOIDUDYQMCIOGBE-UHFFFAOYSA-N
XLogP3.14
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.42
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(2-hydroxyethyl)-N-(2-methylphenyl)benzamide
CID 91188754
N-(3-aminopropyl)-N-(2-methylphenyl)benzamide
CID 28766808
3-ethoxy-2-(2-methylphenyl)-3-oxopropanoic acid
CID 103974778
ethyl 2-hydroxy-2-phenylacetate
CID 90673198
ethyl (2R)-2-fluoro-3-oxo-3-phenylpropanoate
CID 98056042
ethyl 2-[benzoyl(chloro)amino]acetate
CID 121217750
CID 158970570
CID 158970570
methyl N-amino-N-benzoylcarbamate
CID 69339963
ethyl (2S)-2-methyl-3-(2-methylphenyl)propanoate
CID 125424870
hexane;methyl-(2-methylphenyl)carbamic acid
CID 174980979
diethyl (3R)-2-oxo-3-phenylbutanedioate
CID 51381093
N-(2-aminophenyl)-N-propylbenzamide
CID 63230394

Frequently Asked Questions

What is the IUPAC name of diethyl 2-(N-benzoyl-2-methylanilino)propanedioate?
The IUPAC name of diethyl 2-(N-benzoyl-2-methylanilino)propanedioate (CID 13130439) is diethyl 2-(N-benzoyl-2-methylanilino)propanedioate.
What is the SMILES notation for diethyl 2-(N-benzoyl-2-methylanilino)propanedioate?
The canonical SMILES for diethyl 2-(N-benzoyl-2-methylanilino)propanedioate is CCOC(=O)C(C(=O)OCC)N(C(=O)c1ccccc1)c1ccccc1C.
What is the InChIKey of diethyl 2-(N-benzoyl-2-methylanilino)propanedioate?
The InChIKey is OIDUDYQMCIOGBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO5/c1-4-26-20(24)18(21(25)27-5-2)22(17-14-10-9-11-15(17)3)19(23)16-12-7-6-8-13-16/h6-14,18H,4-5H2,1-3H3.
What are the key properties of diethyl 2-(N-benzoyl-2-methylanilino)propanedioate?
diethyl 2-(N-benzoyl-2-methylanilino)propanedioate has a molecular weight of 369.42 g/mol, XLogP of 3.14, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(N-benzoyl-2-methylanilino)propanedioate is sourced from PubChem (CID 13130439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).