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

C20H26N4O7 — CID 20852242

IUPACdiethyl 1-[1-(2,5-dimethoxyanilino)-1-oxobutan-2-yl]triazole-4,5-dicarboxylate
SMILESCCOC(=O)c1nnn(C(CC)C(=O)Nc2cc(OC)ccc2OC)c1C(=O)OCC
InChIInChI=1S/C20H26N4O7/c1-6-14(18(25)21-13-11-12(28-4)9-10-15(13)29-5)24-17(20(27)31-8-3)16(22-23-24)19(26)30-7-2/h9-11,14H,6-8H2,1-5H3,(H,21,25)
InChIKeyJARHYWYORYJTEA-UHFFFAOYSA-N
MW434.45 g/mol
LogP2.24
Rot. Bonds10

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

diethyl 1-[1-(2,5-dimethoxyanilino)-1-oxobutan-2-yl]triazole-4,5-dicarboxylate (PubChem CID 20852242) has the molecular formula C20H26N4O7 and a molecular weight of 434.45 g/mol. Its IUPAC name is diethyl 1-[1-(2,5-dimethoxyanilino)-1-oxobutan-2-yl]triazole-4,5-dicarboxylate.

Molecular Properties

Compound Namediethyl 1-[1-(2,5-dimethoxyanilino)-1-oxobutan-2-yl]triazole-4,5-dicarboxylate
PubChem CID20852242
Molecular FormulaC20H26N4O7
Molecular Weight434.45 g/mol
Exact Mass434.18
IUPAC Namediethyl 1-[1-(2,5-dimethoxyanilino)-1-oxobutan-2-yl]triazole-4,5-dicarboxylate
SMILESCCOC(=O)c1nnn(C(CC)C(=O)Nc2cc(OC)ccc2OC)c1C(=O)OCC
InChIInChI=1S/C20H26N4O7/c1-6-14(18(25)21-13-11-12(28-4)9-10-15(13)29-5)24-17(20(27)31-8-3)16(22-23-24)19(26)30-7-2/h9-11,14H,6-8H2,1-5H3,(H,21,25)
InChIKeyJARHYWYORYJTEA-UHFFFAOYSA-N
XLogP2.24
TPSA130.87 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.45
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

N-(2,5-dimethoxyphenyl)-2-(6-oxo-3-phenylpyridazin-1-yl)butanamide
CID 25249749
ethyl 3-(2,5-dimethoxyanilino)-3-oxopropanoate
CID 12866654
ethyl 2-(2,5-dimethoxyanilino)-2-oxoacetate
CID 3494164
(2R)-N-(2,5-dimethoxyphenyl)-2-(4-methoxyphenoxy)butanamide
CID 42082643
(2R)-N-(2,5-dimethoxyphenyl)-2-(3,4-dimethylphenoxy)butanamide
CID 28576208
N-(2,5-dimethoxyphenyl)-2-(8-methoxy-4-methyl-2-oxoquinolin-1-yl)butanamide
CID 46301526
2-amino-N-(2,5-dimethoxyphenyl)pentanamide;hydrochloride
CID 119263329
2-amino-N-(2,5-dimethoxyphenyl)-3,3-dimethylbutanamide
CID 76892238
N-(2,5-dimethoxyphenyl)-2-(6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)butanamide
CID 50760900
(2R)-N-(2,5-dimethoxyphenyl)-2-(2,5-dimethylphenoxy)butanamide
CID 28565428
[1-(2,5-dimethoxyanilino)-1-oxopropan-2-yl] 4-methoxybenzoate
CID 46790872
2-[(2,5-dimethoxyphenyl)carbamoylamino]butanoic acid
CID 61181758

Frequently Asked Questions

What is the IUPAC name of diethyl 1-[1-(2,5-dimethoxyanilino)-1-oxobutan-2-yl]triazole-4,5-dicarboxylate?
The IUPAC name of diethyl 1-[1-(2,5-dimethoxyanilino)-1-oxobutan-2-yl]triazole-4,5-dicarboxylate (CID 20852242) is diethyl 1-[1-(2,5-dimethoxyanilino)-1-oxobutan-2-yl]triazole-4,5-dicarboxylate.
What is the SMILES notation for diethyl 1-[1-(2,5-dimethoxyanilino)-1-oxobutan-2-yl]triazole-4,5-dicarboxylate?
The canonical SMILES for diethyl 1-[1-(2,5-dimethoxyanilino)-1-oxobutan-2-yl]triazole-4,5-dicarboxylate is CCOC(=O)c1nnn(C(CC)C(=O)Nc2cc(OC)ccc2OC)c1C(=O)OCC.
What is the InChIKey of diethyl 1-[1-(2,5-dimethoxyanilino)-1-oxobutan-2-yl]triazole-4,5-dicarboxylate?
The InChIKey is JARHYWYORYJTEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O7/c1-6-14(18(25)21-13-11-12(28-4)9-10-15(13)29-5)24-17(20(27)31-8-3)16(22-23-24)19(26)30-7-2/h9-11,14H,6-8H2,1-5H3,(H,21,25).
What are the key properties of diethyl 1-[1-(2,5-dimethoxyanilino)-1-oxobutan-2-yl]triazole-4,5-dicarboxylate?
diethyl 1-[1-(2,5-dimethoxyanilino)-1-oxobutan-2-yl]triazole-4,5-dicarboxylate has a molecular weight of 434.45 g/mol, XLogP of 2.24, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 1-[1-(2,5-dimethoxyanilino)-1-oxobutan-2-yl]triazole-4,5-dicarboxylate is sourced from PubChem (CID 20852242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).