diethyl 2-[(3,5-dimethoxybenzoyl)amino]propanedioate

C16H21NO7 — CID 33240158

IUPACdiethyl 2-[(3,5-dimethoxybenzoyl)amino]propanedioate
SMILESCCOC(=O)C(NC(=O)c1cc(OC)cc(OC)c1)C(=O)OCC
InChIInChI=1S/C16H21NO7/c1-5-23-15(19)13(16(20)24-6-2)17-14(18)10-7-11(21-3)9-12(8-10)22-4/h7-9,13H,5-6H2,1-4H3,(H,17,18)
InChIKeyDLZJRQGNUHHAII-UHFFFAOYSA-N
MW339.34 g/mol
LogP0.93
Rot. Bonds8

About diethyl 2-[(3,5-dimethoxybenzoyl)amino]propanedioate

diethyl 2-[(3,5-dimethoxybenzoyl)amino]propanedioate (PubChem CID 33240158) has the molecular formula C16H21NO7 and a molecular weight of 339.34 g/mol. Its IUPAC name is diethyl 2-[(3,5-dimethoxybenzoyl)amino]propanedioate.

Molecular Properties

Compound Namediethyl 2-[(3,5-dimethoxybenzoyl)amino]propanedioate
PubChem CID33240158
Molecular FormulaC16H21NO7
Molecular Weight339.34 g/mol
Exact Mass339.13
IUPAC Namediethyl 2-[(3,5-dimethoxybenzoyl)amino]propanedioate
SMILESCCOC(=O)C(NC(=O)c1cc(OC)cc(OC)c1)C(=O)OCC
InChIInChI=1S/C16H21NO7/c1-5-23-15(19)13(16(20)24-6-2)17-14(18)10-7-11(21-3)9-12(8-10)22-4/h7-9,13H,5-6H2,1-4H3,(H,17,18)
InChIKeyDLZJRQGNUHHAII-UHFFFAOYSA-N
XLogP0.93
TPSA100.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.34
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

diethyl 2-[[3,5-bis(trifluoromethyl)benzoyl]amino]propanedioate
CID 33240327
N-(1-amino-1-sulfanylidenepentan-2-yl)-3,5-dimethoxybenzamide
CID 61120314
diethyl 2-[(4-methylbenzoyl)amino]propanedioate
CID 17447783
(2S)-2-[(3,5-dimethoxybenzoyl)amino]butanoic acid
CID 42255068
diethyl 2-methylpropanedioate;1,3,5-trimethoxybenzene
CID 174557224
diethyl 2-(pyrimidine-5-carbonylamino)propanedioate
CID 104625967
N-ethyl-3,5-dimethoxybenzamide
CID 4286127
methyl 2-[(3,5-dimethoxybenzoyl)amino]-3-hydroxybutanoate
CID 85159268
diethyl 2-[(5-bromopyridine-3-carbonyl)amino]propanedioate
CID 33240132
N-(1-amino-4-methylpentan-2-yl)-3,5-dimethoxybenzamide
CID 63754722
N-(2-aminopentyl)-3,5-dimethoxybenzamide
CID 115737673
3-[(3,5-dimethoxybenzoyl)amino]-3-(4-methylphenyl)propanoic acid
CID 45432205

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(3,5-dimethoxybenzoyl)amino]propanedioate?
The IUPAC name of diethyl 2-[(3,5-dimethoxybenzoyl)amino]propanedioate (CID 33240158) is diethyl 2-[(3,5-dimethoxybenzoyl)amino]propanedioate.
What is the SMILES notation for diethyl 2-[(3,5-dimethoxybenzoyl)amino]propanedioate?
The canonical SMILES for diethyl 2-[(3,5-dimethoxybenzoyl)amino]propanedioate is CCOC(=O)C(NC(=O)c1cc(OC)cc(OC)c1)C(=O)OCC.
What is the InChIKey of diethyl 2-[(3,5-dimethoxybenzoyl)amino]propanedioate?
The InChIKey is DLZJRQGNUHHAII-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO7/c1-5-23-15(19)13(16(20)24-6-2)17-14(18)10-7-11(21-3)9-12(8-10)22-4/h7-9,13H,5-6H2,1-4H3,(H,17,18).
What are the key properties of diethyl 2-[(3,5-dimethoxybenzoyl)amino]propanedioate?
diethyl 2-[(3,5-dimethoxybenzoyl)amino]propanedioate has a molecular weight of 339.34 g/mol, XLogP of 0.93, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(3,5-dimethoxybenzoyl)amino]propanedioate is sourced from PubChem (CID 33240158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).