[2-(3,5-dimethoxyanilino)-2-oxoethyl] 2-[1-(1,3-benzodioxol-5-yl)ethylideneamino]oxyacetate

C21H22N2O8 — CID 25161988

IUPAC[2-(3,5-dimethoxyanilino)-2-oxoethyl] 2-[1-(1,3-benzodioxol-5-yl)ethylideneamino]oxyacetate
SMILESCOc1cc(NC(=O)COC(=O)CON=C(C)c2ccc3c(c2)OCO3)cc(OC)c1
InChIInChI=1S/C21H22N2O8/c1-13(14-4-5-18-19(6-14)30-12-29-18)23-31-11-21(25)28-10-20(24)22-15-7-16(26-2)9-17(8-15)27-3/h4-9H,10-12H2,1-3H3,(H,22,24)
InChIKeyNSTYOCVAZKOPML-UHFFFAOYSA-N
MW430.41 g/mol
LogP2.36
Rot. Bonds9

About [2-(3,5-dimethoxyanilino)-2-oxoethyl] 2-[1-(1,3-benzodioxol-5-yl)ethylideneamino]oxyacetate

[2-(3,5-dimethoxyanilino)-2-oxoethyl] 2-[1-(1,3-benzodioxol-5-yl)ethylideneamino]oxyacetate (PubChem CID 25161988) has the molecular formula C21H22N2O8 and a molecular weight of 430.41 g/mol. Its IUPAC name is [2-(3,5-dimethoxyanilino)-2-oxoethyl] 2-[1-(1,3-benzodioxol-5-yl)ethylideneamino]oxyacetate.

Molecular Properties

Compound Name[2-(3,5-dimethoxyanilino)-2-oxoethyl] 2-[1-(1,3-benzodioxol-5-yl)ethylideneamino]oxyacetate
PubChem CID25161988
Molecular FormulaC21H22N2O8
Molecular Weight430.41 g/mol
Exact Mass430.14
IUPAC Name[2-(3,5-dimethoxyanilino)-2-oxoethyl] 2-[1-(1,3-benzodioxol-5-yl)ethylideneamino]oxyacetate
SMILESCOc1cc(NC(=O)COC(=O)CON=C(C)c2ccc3c(c2)OCO3)cc(OC)c1
InChIInChI=1S/C21H22N2O8/c1-13(14-4-5-18-19(6-14)30-12-29-18)23-31-11-21(25)28-10-20(24)22-15-7-16(26-2)9-17(8-15)27-3/h4-9H,10-12H2,1-3H3,(H,22,24)
InChIKeyNSTYOCVAZKOPML-UHFFFAOYSA-N
XLogP2.36
TPSA113.91 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.41
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 2-[(E)-1-(1,3-benzodioxol-5-yl)ethylideneamino]oxyacetate
CID 55394466
[2-(3-cyanoanilino)-2-oxoethyl] 2-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]oxyacetate
CID 8537460
[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 2-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]oxyacetate
CID 8737342
4-[[2-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]oxyacetyl]amino]benzamide
CID 9207174
[2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 2-[(E)-1-(1,3-benzodioxol-5-yl)ethylideneamino]oxyacetate
CID 16565399
[2-[[cyclopropyl-(4-methoxyphenyl)methyl]amino]-2-oxoethyl] 2-[(E)-1-(1,3-benzodioxol-5-yl)ethylideneamino]oxyacetate
CID 55540681
[2-(dimethylamino)-2-oxoethyl] 2-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]oxyacetate
CID 8537840
[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 2-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]oxyacetate
CID 8737338
[2-(2-methyl-4-nitroanilino)-2-oxoethyl] 2-[(E)-1-(1,3-benzodioxol-5-yl)ethylideneamino]oxyacetate
CID 16960488
2-[(E)-1-(4-acetamidophenyl)ethylideneamino]oxy-N-(1,3-benzodioxol-5-yl)acetamide
CID 46698539
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 3,5-dimethoxybenzoate
CID 2518258
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 4-methoxybenzoate
CID 2510669

Frequently Asked Questions

What is the IUPAC name of [2-(3,5-dimethoxyanilino)-2-oxoethyl] 2-[1-(1,3-benzodioxol-5-yl)ethylideneamino]oxyacetate?
The IUPAC name of [2-(3,5-dimethoxyanilino)-2-oxoethyl] 2-[1-(1,3-benzodioxol-5-yl)ethylideneamino]oxyacetate (CID 25161988) is [2-(3,5-dimethoxyanilino)-2-oxoethyl] 2-[1-(1,3-benzodioxol-5-yl)ethylideneamino]oxyacetate.
What is the SMILES notation for [2-(3,5-dimethoxyanilino)-2-oxoethyl] 2-[1-(1,3-benzodioxol-5-yl)ethylideneamino]oxyacetate?
The canonical SMILES for [2-(3,5-dimethoxyanilino)-2-oxoethyl] 2-[1-(1,3-benzodioxol-5-yl)ethylideneamino]oxyacetate is COc1cc(NC(=O)COC(=O)CON=C(C)c2ccc3c(c2)OCO3)cc(OC)c1.
What is the InChIKey of [2-(3,5-dimethoxyanilino)-2-oxoethyl] 2-[1-(1,3-benzodioxol-5-yl)ethylideneamino]oxyacetate?
The InChIKey is NSTYOCVAZKOPML-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O8/c1-13(14-4-5-18-19(6-14)30-12-29-18)23-31-11-21(25)28-10-20(24)22-15-7-16(26-2)9-17(8-15)27-3/h4-9H,10-12H2,1-3H3,(H,22,24).
What are the key properties of [2-(3,5-dimethoxyanilino)-2-oxoethyl] 2-[1-(1,3-benzodioxol-5-yl)ethylideneamino]oxyacetate?
[2-(3,5-dimethoxyanilino)-2-oxoethyl] 2-[1-(1,3-benzodioxol-5-yl)ethylideneamino]oxyacetate has a molecular weight of 430.41 g/mol, XLogP of 2.36, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,5-dimethoxyanilino)-2-oxoethyl] 2-[1-(1,3-benzodioxol-5-yl)ethylideneamino]oxyacetate is sourced from PubChem (CID 25161988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).