diethyl 1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]triazole-4,5-dicarboxylate

C18H20N4O7 — CID 20852227

IUPACdiethyl 1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]triazole-4,5-dicarboxylate
SMILESCCOC(=O)c1nnn(CC(=O)Nc2ccc3c(c2)OCCO3)c1C(=O)OCC
InChIInChI=1S/C18H20N4O7/c1-3-26-17(24)15-16(18(25)27-4-2)22(21-20-15)10-14(23)19-11-5-6-12-13(9-11)29-8-7-28-12/h5-6,9H,3-4,7-8,10H2,1-2H3,(H,19,23)
InChIKeyHWSKPMDFUUNXFW-UHFFFAOYSA-N
MW404.38 g/mol
LogP1.04
Rot. Bonds7

About diethyl 1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]triazole-4,5-dicarboxylate

diethyl 1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]triazole-4,5-dicarboxylate (PubChem CID 20852227) has the molecular formula C18H20N4O7 and a molecular weight of 404.38 g/mol. Its IUPAC name is diethyl 1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]triazole-4,5-dicarboxylate.

Molecular Properties

Compound Namediethyl 1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]triazole-4,5-dicarboxylate
PubChem CID20852227
Molecular FormulaC18H20N4O7
Molecular Weight404.38 g/mol
Exact Mass404.13
IUPAC Namediethyl 1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]triazole-4,5-dicarboxylate
SMILESCCOC(=O)c1nnn(CC(=O)Nc2ccc3c(c2)OCCO3)c1C(=O)OCC
InChIInChI=1S/C18H20N4O7/c1-3-26-17(24)15-16(18(25)27-4-2)22(21-20-15)10-14(23)19-11-5-6-12-13(9-11)29-8-7-28-12/h5-6,9H,3-4,7-8,10H2,1-2H3,(H,19,23)
InChIKeyHWSKPMDFUUNXFW-UHFFFAOYSA-N
XLogP1.04
TPSA130.87 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.38
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-5-methyl-N-(2,4,6-trimethylphenyl)triazole-4-carboxamide
CID 53335085
1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-(2,4-dimethylphenyl)-5-methyltriazole-4-carboxamide
CID 53335073
diethyl 1-[2-(2-chloro-4-methylanilino)-2-oxoethyl]triazole-4,5-dicarboxylate
CID 6619290
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(ethoxyamino)acetamide
CID 60702748
ethyl 4-[acetyl-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]amino]benzoate
CID 113178909
methyl N-[1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]triazol-4-yl]carbamate
CID 112521611
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide
CID 2425463
ethyl 4-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethoxy]-1-(2-methylphenyl)-6-oxopyridazine-3-carboxylate
CID 43993138
N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylbutanediamide
CID 82122330
dimethyl 1-[2-(4-methoxyanilino)-2-oxoethyl]triazole-4,5-dicarboxylate
CID 4208144
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-pyrrol-1-ylacetamide
CID 110688633
2-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]amino]-N-methylacetamide
CID 8771944

Frequently Asked Questions

What is the IUPAC name of diethyl 1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]triazole-4,5-dicarboxylate?
The IUPAC name of diethyl 1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]triazole-4,5-dicarboxylate (CID 20852227) is diethyl 1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]triazole-4,5-dicarboxylate.
What is the SMILES notation for diethyl 1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]triazole-4,5-dicarboxylate?
The canonical SMILES for diethyl 1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]triazole-4,5-dicarboxylate is CCOC(=O)c1nnn(CC(=O)Nc2ccc3c(c2)OCCO3)c1C(=O)OCC.
What is the InChIKey of diethyl 1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]triazole-4,5-dicarboxylate?
The InChIKey is HWSKPMDFUUNXFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O7/c1-3-26-17(24)15-16(18(25)27-4-2)22(21-20-15)10-14(23)19-11-5-6-12-13(9-11)29-8-7-28-12/h5-6,9H,3-4,7-8,10H2,1-2H3,(H,19,23).
What are the key properties of diethyl 1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]triazole-4,5-dicarboxylate?
diethyl 1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]triazole-4,5-dicarboxylate has a molecular weight of 404.38 g/mol, XLogP of 1.04, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]triazole-4,5-dicarboxylate is sourced from PubChem (CID 20852227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).