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

C20H17N3O6 — CID 8537460

IUPAC[2-(3-cyanoanilino)-2-oxoethyl] 2-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]oxyacetate
SMILESC/C(=N/OCC(=O)OCC(=O)Nc1cccc(C#N)c1)c1ccc2c(c1)OCO2
InChIInChI=1S/C20H17N3O6/c1-13(15-5-6-17-18(8-15)28-12-27-17)23-29-11-20(25)26-10-19(24)22-16-4-2-3-14(7-16)9-21/h2-8H,10-12H2,1H3,(H,22,24)/b23-13-
InChIKeyUCPWAFDRQXAEFE-QRVIBDJDSA-N
MW395.37 g/mol
LogP2.21
Rot. Bonds7

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

[2-(3-cyanoanilino)-2-oxoethyl] 2-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]oxyacetate (PubChem CID 8537460) has the molecular formula C20H17N3O6 and a molecular weight of 395.37 g/mol. Its IUPAC name is [2-(3-cyanoanilino)-2-oxoethyl] 2-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]oxyacetate.

Molecular Properties

Compound Name[2-(3-cyanoanilino)-2-oxoethyl] 2-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]oxyacetate
PubChem CID8537460
Molecular FormulaC20H17N3O6
Molecular Weight395.37 g/mol
Exact Mass395.11
IUPAC Name[2-(3-cyanoanilino)-2-oxoethyl] 2-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]oxyacetate
SMILESC/C(=N/OCC(=O)OCC(=O)Nc1cccc(C#N)c1)c1ccc2c(c1)OCO2
InChIInChI=1S/C20H17N3O6/c1-13(15-5-6-17-18(8-15)28-12-27-17)23-29-11-20(25)26-10-19(24)22-16-4-2-3-14(7-16)9-21/h2-8H,10-12H2,1H3,(H,22,24)/b23-13-
InChIKeyUCPWAFDRQXAEFE-QRVIBDJDSA-N
XLogP2.21
TPSA119.24 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.37
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-(dimethylsulfamoyl)anilino]-2-oxoethyl] 2-[(E)-1-(1,3-benzodioxol-5-yl)ethylideneamino]oxyacetate
CID 16565399
[2-(3,5-dimethoxyanilino)-2-oxoethyl] 2-[1-(1,3-benzodioxol-5-yl)ethylideneamino]oxyacetate
CID 25161988
[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 2-[(E)-1-(1,3-benzodioxol-5-yl)ethylideneamino]oxyacetate
CID 55394466
4-[[2-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]oxyacetyl]amino]benzamide
CID 9207174
[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 2-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]oxyacetate
CID 8737342
2-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]oxy-N-[4-(cyanomethyl)phenyl]acetamide
CID 9261308
[2-(dimethylamino)-2-oxoethyl] 2-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]oxyacetate
CID 8537840
[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
[1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2-[(E)-1-(1,3-benzodioxol-5-yl)ethylideneamino]oxyacetate
CID 55405509
[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 2-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]oxyacetate
CID 8737338
[2-(3-cyanoanilino)-2-oxoethyl] 2-methylpropanoate
CID 7782584

Frequently Asked Questions

What is the IUPAC name of [2-(3-cyanoanilino)-2-oxoethyl] 2-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]oxyacetate?
The IUPAC name of [2-(3-cyanoanilino)-2-oxoethyl] 2-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]oxyacetate (CID 8537460) is [2-(3-cyanoanilino)-2-oxoethyl] 2-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]oxyacetate.
What is the SMILES notation for [2-(3-cyanoanilino)-2-oxoethyl] 2-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]oxyacetate?
The canonical SMILES for [2-(3-cyanoanilino)-2-oxoethyl] 2-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]oxyacetate is C/C(=N/OCC(=O)OCC(=O)Nc1cccc(C#N)c1)c1ccc2c(c1)OCO2.
What is the InChIKey of [2-(3-cyanoanilino)-2-oxoethyl] 2-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]oxyacetate?
The InChIKey is UCPWAFDRQXAEFE-QRVIBDJDSA-N. The full InChI is InChI=1S/C20H17N3O6/c1-13(15-5-6-17-18(8-15)28-12-27-17)23-29-11-20(25)26-10-19(24)22-16-4-2-3-14(7-16)9-21/h2-8H,10-12H2,1H3,(H,22,24)/b23-13-.
What are the key properties of [2-(3-cyanoanilino)-2-oxoethyl] 2-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]oxyacetate?
[2-(3-cyanoanilino)-2-oxoethyl] 2-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]oxyacetate has a molecular weight of 395.37 g/mol, XLogP of 2.21, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-cyanoanilino)-2-oxoethyl] 2-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]oxyacetate is sourced from PubChem (CID 8537460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).