diethyl 2-[2-(N,4-dimethylanilino)-2-oxoethyl]propanedioate

C17H23NO5 — CID 135071381

IUPACdiethyl 2-[2-(N,4-dimethylanilino)-2-oxoethyl]propanedioate
SMILESCCOC(=O)C(CC(=O)N(C)c1ccc(C)cc1)C(=O)OCC
InChIInChI=1S/C17H23NO5/c1-5-22-16(20)14(17(21)23-6-2)11-15(19)18(4)13-9-7-12(3)8-10-13/h7-10,14H,5-6,11H2,1-4H3
InChIKeyOQYYBJOGBOUFOZ-UHFFFAOYSA-N
MW321.37 g/mol
LogP2.09
Rot. Bonds7

About diethyl 2-[2-(N,4-dimethylanilino)-2-oxoethyl]propanedioate

diethyl 2-[2-(N,4-dimethylanilino)-2-oxoethyl]propanedioate (PubChem CID 135071381) has the molecular formula C17H23NO5 and a molecular weight of 321.37 g/mol. Its IUPAC name is diethyl 2-[2-(N,4-dimethylanilino)-2-oxoethyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[2-(N,4-dimethylanilino)-2-oxoethyl]propanedioate
PubChem CID135071381
Molecular FormulaC17H23NO5
Molecular Weight321.37 g/mol
Exact Mass321.16
IUPAC Namediethyl 2-[2-(N,4-dimethylanilino)-2-oxoethyl]propanedioate
SMILESCCOC(=O)C(CC(=O)N(C)c1ccc(C)cc1)C(=O)OCC
InChIInChI=1S/C17H23NO5/c1-5-22-16(20)14(17(21)23-6-2)11-15(19)18(4)13-9-7-12(3)8-10-13/h7-10,14H,5-6,11H2,1-4H3
InChIKeyOQYYBJOGBOUFOZ-UHFFFAOYSA-N
XLogP2.09
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.37
LogP ≤ 52.09
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

2-amino-N-methyl-N-(4-methylphenyl)acetamide
CID 22617441
methyl 2-[methyl-(4-methylphenyl)carbamoyl]butanoate
CID 115187857
2-ethoxycarbonylbutanoic acid;1,4-xylene
CID 175242664
ethyl 3-(N,4-dimethylanilino)-3-sulfanylidenepropanoate
CID 10777151
diethyl 2-[2-(N-butylanilino)-2-oxoethyl]propanedioate
CID 135072362
3-(diethylamino)-N-methyl-N-(4-methylphenyl)propanamide
CID 58662059
3,3,3-trifluoro-N-methyl-N-(4-methylphenyl)propanamide
CID 141436970
ethyl 2-(4-methylbenzoyl)-4-oxopentanoate
CID 178031429
2-[4-(aminomethyl)phenyl]-N-methyl-N-(4-methylphenyl)acetamide
CID 63590516
4-amino-N-(4-ethylphenyl)-3-methoxy-N-methylbutanamide
CID 103155730
4-chloro-N-methyl-N-(4-methylphenyl)butanamide
CID 63308688
ethyl (2S)-2-[(4-methylphenyl)methyl]-3-oxobutanoate
CID 30469853

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[2-(N,4-dimethylanilino)-2-oxoethyl]propanedioate?
The IUPAC name of diethyl 2-[2-(N,4-dimethylanilino)-2-oxoethyl]propanedioate (CID 135071381) is diethyl 2-[2-(N,4-dimethylanilino)-2-oxoethyl]propanedioate.
What is the SMILES notation for diethyl 2-[2-(N,4-dimethylanilino)-2-oxoethyl]propanedioate?
The canonical SMILES for diethyl 2-[2-(N,4-dimethylanilino)-2-oxoethyl]propanedioate is CCOC(=O)C(CC(=O)N(C)c1ccc(C)cc1)C(=O)OCC.
What is the InChIKey of diethyl 2-[2-(N,4-dimethylanilino)-2-oxoethyl]propanedioate?
The InChIKey is OQYYBJOGBOUFOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO5/c1-5-22-16(20)14(17(21)23-6-2)11-15(19)18(4)13-9-7-12(3)8-10-13/h7-10,14H,5-6,11H2,1-4H3.
What are the key properties of diethyl 2-[2-(N,4-dimethylanilino)-2-oxoethyl]propanedioate?
diethyl 2-[2-(N,4-dimethylanilino)-2-oxoethyl]propanedioate has a molecular weight of 321.37 g/mol, XLogP of 2.09, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[2-(N,4-dimethylanilino)-2-oxoethyl]propanedioate is sourced from PubChem (CID 135071381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).