diethyl 2-[4-amino-3-(dimethylcarbamoyl)phenyl]propanedioate

C16H22N2O5 — CID 67470137

IUPACdiethyl 2-[4-amino-3-(dimethylcarbamoyl)phenyl]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)c1ccc(N)c(C(=O)N(C)C)c1
InChIInChI=1S/C16H22N2O5/c1-5-22-15(20)13(16(21)23-6-2)10-7-8-12(17)11(9-10)14(19)18(3)4/h7-9,13H,5-6,17H2,1-4H3
InChIKeyFQBOYHFTSIMVLS-UHFFFAOYSA-N
MW322.36 g/mol
LogP1.18
Rot. Bonds6

About diethyl 2-[4-amino-3-(dimethylcarbamoyl)phenyl]propanedioate

diethyl 2-[4-amino-3-(dimethylcarbamoyl)phenyl]propanedioate (PubChem CID 67470137) has the molecular formula C16H22N2O5 and a molecular weight of 322.36 g/mol. Its IUPAC name is diethyl 2-[4-amino-3-(dimethylcarbamoyl)phenyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[4-amino-3-(dimethylcarbamoyl)phenyl]propanedioate
PubChem CID67470137
Molecular FormulaC16H22N2O5
Molecular Weight322.36 g/mol
Exact Mass322.15
IUPAC Namediethyl 2-[4-amino-3-(dimethylcarbamoyl)phenyl]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)c1ccc(N)c(C(=O)N(C)C)c1
InChIInChI=1S/C16H22N2O5/c1-5-22-15(20)13(16(21)23-6-2)10-7-8-12(17)11(9-10)14(19)18(3)4/h7-9,13H,5-6,17H2,1-4H3
InChIKeyFQBOYHFTSIMVLS-UHFFFAOYSA-N
XLogP1.18
TPSA98.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

diethyl 2-[3-amino-4-(trifluoromethyl)phenyl]propanedioate
CID 121265745
2-amino-4-bromo-N,N-dimethylbenzamide
CID 79714600
ethyl 2-amino-5-butan-2-ylbenzoate
CID 60836112
2-amino-5-fluoro-N,N-dimethylbenzamide;hydrochloride
CID 75414598
ethyl 2-amino-5-(1-bromo-2-oxopropyl)benzoate
CID 134645418
diethyl 2-(4-acetyloxyphenyl)propanedioate
CID 134937799
sodium 4-(1,3-diethoxy-1,3-dioxopropan-2-yl)phenolate
CID 139263957
diethyl 2-(3-iodophenyl)propanedioate
CID 135193492
2-amino-N,5-dimethyl-N-(1-methylsulfanylpropan-2-yl)benzamide
CID 112656503
diethyl 2-(2-methylquinolin-7-yl)propanedioate
CID 70984111
diethyl 2-(3-fluoro-4-methoxyphenyl)propanedioate
CID 62795748
propyl 2-amino-5-propan-2-ylbenzoate
CID 60835483

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[4-amino-3-(dimethylcarbamoyl)phenyl]propanedioate?
The IUPAC name of diethyl 2-[4-amino-3-(dimethylcarbamoyl)phenyl]propanedioate (CID 67470137) is diethyl 2-[4-amino-3-(dimethylcarbamoyl)phenyl]propanedioate.
What is the SMILES notation for diethyl 2-[4-amino-3-(dimethylcarbamoyl)phenyl]propanedioate?
The canonical SMILES for diethyl 2-[4-amino-3-(dimethylcarbamoyl)phenyl]propanedioate is CCOC(=O)C(C(=O)OCC)c1ccc(N)c(C(=O)N(C)C)c1.
What is the InChIKey of diethyl 2-[4-amino-3-(dimethylcarbamoyl)phenyl]propanedioate?
The InChIKey is FQBOYHFTSIMVLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O5/c1-5-22-15(20)13(16(21)23-6-2)10-7-8-12(17)11(9-10)14(19)18(3)4/h7-9,13H,5-6,17H2,1-4H3.
What are the key properties of diethyl 2-[4-amino-3-(dimethylcarbamoyl)phenyl]propanedioate?
diethyl 2-[4-amino-3-(dimethylcarbamoyl)phenyl]propanedioate has a molecular weight of 322.36 g/mol, XLogP of 1.18, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[4-amino-3-(dimethylcarbamoyl)phenyl]propanedioate is sourced from PubChem (CID 67470137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).