diethyl 1-[1-(2,6-dimethylanilino)-1-oxobutan-2-yl]triazole-4,5-dicarboxylate

C20H26N4O5 — CID 15990551

IUPACdiethyl 1-[1-(2,6-dimethylanilino)-1-oxobutan-2-yl]triazole-4,5-dicarboxylate
SMILESCCOC(=O)c1nnn(C(CC)C(=O)Nc2c(C)cccc2C)c1C(=O)OCC
InChIInChI=1S/C20H26N4O5/c1-6-14(18(25)21-15-12(4)10-9-11-13(15)5)24-17(20(27)29-8-3)16(22-23-24)19(26)28-7-2/h9-11,14H,6-8H2,1-5H3,(H,21,25)
InChIKeyCIPMLNDAMIIOEQ-UHFFFAOYSA-N
MW402.45 g/mol
LogP2.84
Rot. Bonds8

About diethyl 1-[1-(2,6-dimethylanilino)-1-oxobutan-2-yl]triazole-4,5-dicarboxylate

diethyl 1-[1-(2,6-dimethylanilino)-1-oxobutan-2-yl]triazole-4,5-dicarboxylate (PubChem CID 15990551) has the molecular formula C20H26N4O5 and a molecular weight of 402.45 g/mol. Its IUPAC name is diethyl 1-[1-(2,6-dimethylanilino)-1-oxobutan-2-yl]triazole-4,5-dicarboxylate.

Molecular Properties

Compound Namediethyl 1-[1-(2,6-dimethylanilino)-1-oxobutan-2-yl]triazole-4,5-dicarboxylate
PubChem CID15990551
Molecular FormulaC20H26N4O5
Molecular Weight402.45 g/mol
Exact Mass402.19
IUPAC Namediethyl 1-[1-(2,6-dimethylanilino)-1-oxobutan-2-yl]triazole-4,5-dicarboxylate
SMILESCCOC(=O)c1nnn(C(CC)C(=O)Nc2c(C)cccc2C)c1C(=O)OCC
InChIInChI=1S/C20H26N4O5/c1-6-14(18(25)21-15-12(4)10-9-11-13(15)5)24-17(20(27)29-8-3)16(22-23-24)19(26)28-7-2/h9-11,14H,6-8H2,1-5H3,(H,21,25)
InChIKeyCIPMLNDAMIIOEQ-UHFFFAOYSA-N
XLogP2.84
TPSA112.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.45
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

diethyl 1-[1-(2,5-dimethoxyanilino)-1-oxobutan-2-yl]triazole-4,5-dicarboxylate
CID 20852242
1-[1-(2,5-dimethylanilino)-1-oxobutan-2-yl]triazole-4,5-dicarboxylic acid
CID 6621849
diethyl 1-[[2-[[4,5-bis(ethoxycarbonyl)triazol-1-yl]methyl]phenyl]methyl]triazole-4,5-dicarboxylate
CID 4232507
2-amino-N-(2,6-dimethylphenyl)butanamide;hydrochloride
CID 12546861
(2R)-N-(2,6-dimethylphenyl)-2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]butanamide
CID 98305227
N-(2,6-dimethylphenyl)-2-phenylbutanamide
CID 4117919
ethyl 2,6-dimethylbenzoate
CID 520807
ethyl 1-(1-phenylethyl)-5-propan-2-yltriazole-4-carboxylate
CID 103105215
2-(2,4-dimethylphenoxy)-N-(2,6-dimethylphenyl)butanamide
CID 53288935
[1-(2,6-dimethylanilino)-1-oxobutan-2-yl]-triethylphosphanium;yttrium
CID 158149589
ethyl 2-(4-acetyl-5-phenyltriazol-1-yl)butanoate
CID 82202874
ethyl 5-phenyl-1-propan-2-yltriazole-4-carboxylate
CID 103104608

Frequently Asked Questions

What is the IUPAC name of diethyl 1-[1-(2,6-dimethylanilino)-1-oxobutan-2-yl]triazole-4,5-dicarboxylate?
The IUPAC name of diethyl 1-[1-(2,6-dimethylanilino)-1-oxobutan-2-yl]triazole-4,5-dicarboxylate (CID 15990551) is diethyl 1-[1-(2,6-dimethylanilino)-1-oxobutan-2-yl]triazole-4,5-dicarboxylate.
What is the SMILES notation for diethyl 1-[1-(2,6-dimethylanilino)-1-oxobutan-2-yl]triazole-4,5-dicarboxylate?
The canonical SMILES for diethyl 1-[1-(2,6-dimethylanilino)-1-oxobutan-2-yl]triazole-4,5-dicarboxylate is CCOC(=O)c1nnn(C(CC)C(=O)Nc2c(C)cccc2C)c1C(=O)OCC.
What is the InChIKey of diethyl 1-[1-(2,6-dimethylanilino)-1-oxobutan-2-yl]triazole-4,5-dicarboxylate?
The InChIKey is CIPMLNDAMIIOEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O5/c1-6-14(18(25)21-15-12(4)10-9-11-13(15)5)24-17(20(27)29-8-3)16(22-23-24)19(26)28-7-2/h9-11,14H,6-8H2,1-5H3,(H,21,25).
What are the key properties of diethyl 1-[1-(2,6-dimethylanilino)-1-oxobutan-2-yl]triazole-4,5-dicarboxylate?
diethyl 1-[1-(2,6-dimethylanilino)-1-oxobutan-2-yl]triazole-4,5-dicarboxylate has a molecular weight of 402.45 g/mol, XLogP of 2.84, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 1-[1-(2,6-dimethylanilino)-1-oxobutan-2-yl]triazole-4,5-dicarboxylate is sourced from PubChem (CID 15990551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).