diethyl 2-[(4-methylbenzoyl)amino]propanedioate

C15H19NO5 — CID 17447783

IUPACdiethyl 2-[(4-methylbenzoyl)amino]propanedioate
SMILESCCOC(=O)C(NC(=O)c1ccc(C)cc1)C(=O)OCC
InChIInChI=1S/C15H19NO5/c1-4-20-14(18)12(15(19)21-5-2)16-13(17)11-8-6-10(3)7-9-11/h6-9,12H,4-5H2,1-3H3,(H,16,17)
InChIKeyOIJKDKJWTIYJOM-UHFFFAOYSA-N
MW293.32 g/mol
LogP1.22
Rot. Bonds6

About diethyl 2-[(4-methylbenzoyl)amino]propanedioate

diethyl 2-[(4-methylbenzoyl)amino]propanedioate (PubChem CID 17447783) has the molecular formula C15H19NO5 and a molecular weight of 293.32 g/mol. Its IUPAC name is diethyl 2-[(4-methylbenzoyl)amino]propanedioate.

Molecular Properties

Compound Namediethyl 2-[(4-methylbenzoyl)amino]propanedioate
PubChem CID17447783
Molecular FormulaC15H19NO5
Molecular Weight293.32 g/mol
Exact Mass293.13
IUPAC Namediethyl 2-[(4-methylbenzoyl)amino]propanedioate
SMILESCCOC(=O)C(NC(=O)c1ccc(C)cc1)C(=O)OCC
InChIInChI=1S/C15H19NO5/c1-4-20-14(18)12(15(19)21-5-2)16-13(17)11-8-6-10(3)7-9-11/h6-9,12H,4-5H2,1-3H3,(H,16,17)
InChIKeyOIJKDKJWTIYJOM-UHFFFAOYSA-N
XLogP1.22
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.32
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[(4-ethoxybenzoyl)amino]-3-oxobutanoate
CID 155594219
diethyl 2-(pyrimidine-5-carbonylamino)propanedioate
CID 104625967
N-(1-amino-2-methylbutyl)-4-methylbenzamide
CID 18770723
diethyl 3,4-diacetyl-2,5-dibenzamidohex-3-enedioate
CID 138392491
diethyl 2-[(3,5-dimethoxybenzoyl)amino]propanedioate
CID 33240158
ethyl 2-hydroxy-3-[(4-methylbenzoyl)amino]-3-phenylpropanoate
CID 175230442
ethyl 2-[(4-methylbenzoyl)amino]-4,4-diphenylbutanoate
CID 175573876
ethyl 2-[[4-[4-[(1-ethoxy-1-oxo-3-sulfanylpropan-2-yl)carbamoyl]phenyl]benzoyl]amino]-3-sulfanylpropanoate
CID 58451974
methyl 2-[(4-methylbenzoyl)amino]propanoate
CID 531439
diethyl 2-[[3,5-bis(trifluoromethyl)benzoyl]amino]propanedioate
CID 33240327
N-(1-aminoethyl)-4-methylbenzamide;hydrochloride
CID 18770702
diethyl 2-[[4-[(4,5-dibromo-1H-pyrrole-2-carbonyl)amino]benzoyl]amino]propanedioate
CID 162661246

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(4-methylbenzoyl)amino]propanedioate?
The IUPAC name of diethyl 2-[(4-methylbenzoyl)amino]propanedioate (CID 17447783) is diethyl 2-[(4-methylbenzoyl)amino]propanedioate.
What is the SMILES notation for diethyl 2-[(4-methylbenzoyl)amino]propanedioate?
The canonical SMILES for diethyl 2-[(4-methylbenzoyl)amino]propanedioate is CCOC(=O)C(NC(=O)c1ccc(C)cc1)C(=O)OCC.
What is the InChIKey of diethyl 2-[(4-methylbenzoyl)amino]propanedioate?
The InChIKey is OIJKDKJWTIYJOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO5/c1-4-20-14(18)12(15(19)21-5-2)16-13(17)11-8-6-10(3)7-9-11/h6-9,12H,4-5H2,1-3H3,(H,16,17).
What are the key properties of diethyl 2-[(4-methylbenzoyl)amino]propanedioate?
diethyl 2-[(4-methylbenzoyl)amino]propanedioate has a molecular weight of 293.32 g/mol, XLogP of 1.22, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(4-methylbenzoyl)amino]propanedioate is sourced from PubChem (CID 17447783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).