[1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2-[(E)-1-(1,3-benzodioxol-5-yl)ethylideneamino]oxyacetate

C21H20N2O8 — CID 55405509

IUPAC[1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2-[(E)-1-(1,3-benzodioxol-5-yl)ethylideneamino]oxyacetate
SMILESC/C(=N\OCC(=O)OC(C)C(=O)Nc1ccc2c(c1)OCO2)c1ccc2c(c1)OCO2
InChIInChI=1S/C21H20N2O8/c1-12(14-3-5-16-18(7-14)28-10-26-16)23-30-9-20(24)31-13(2)21(25)22-15-4-6-17-19(8-15)29-11-27-17/h3-8,13H,9-11H2,1-2H3,(H,22,25)/b23-12+
InChIKeyFNZORNUZOWMMSO-FSJBWODESA-N
MW428.40 g/mol
LogP2.45
Rot. Bonds7

About [1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2-[(E)-1-(1,3-benzodioxol-5-yl)ethylideneamino]oxyacetate

[1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2-[(E)-1-(1,3-benzodioxol-5-yl)ethylideneamino]oxyacetate (PubChem CID 55405509) has the molecular formula C21H20N2O8 and a molecular weight of 428.40 g/mol. Its IUPAC name is [1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2-[(E)-1-(1,3-benzodioxol-5-yl)ethylideneamino]oxyacetate.

Molecular Properties

Compound Name[1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2-[(E)-1-(1,3-benzodioxol-5-yl)ethylideneamino]oxyacetate
PubChem CID55405509
Molecular FormulaC21H20N2O8
Molecular Weight428.40 g/mol
Exact Mass428.12
IUPAC Name[1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2-[(E)-1-(1,3-benzodioxol-5-yl)ethylideneamino]oxyacetate
SMILESC/C(=N\OCC(=O)OC(C)C(=O)Nc1ccc2c(c1)OCO2)c1ccc2c(c1)OCO2
InChIInChI=1S/C21H20N2O8/c1-12(14-3-5-16-18(7-14)28-10-26-16)23-30-9-20(24)31-13(2)21(25)22-15-4-6-17-19(8-15)29-11-27-17/h3-8,13H,9-11H2,1-2H3,(H,22,25)/b23-12+
InChIKeyFNZORNUZOWMMSO-FSJBWODESA-N
XLogP2.45
TPSA113.91 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.40
LogP ≤ 52.45
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-[(E)-1-(4-acetamidophenyl)ethylideneamino]oxy-N-(1,3-benzodioxol-5-yl)acetamide
CID 46698539
[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2-(1,3-benzodioxole-5-carbonylamino)acetate
CID 7883249
[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2-(4-propanoylphenoxy)acetate
CID 7855072
4-[[2-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]oxyacetyl]amino]benzamide
CID 9207174
[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 2-(1,3-benzodioxole-5-carbonylamino)acetate
CID 4652664
[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 1,3-benzodioxole-5-carboxylate
CID 8012015
[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2-phenylacetate
CID 7874733
[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2-naphthalen-1-ylacetate
CID 7782801
[(1S)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] 2-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]oxyacetate
CID 8737442
[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2-(3-methylphenoxy)acetate
CID 8910556
N-(1,3-benzodioxol-5-yl)-2-methoxypropanamide
CID 47299436
[1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 4-(hydroxymethyl)benzoate
CID 46795614

Frequently Asked Questions

What is the IUPAC name of [1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2-[(E)-1-(1,3-benzodioxol-5-yl)ethylideneamino]oxyacetate?
The IUPAC name of [1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2-[(E)-1-(1,3-benzodioxol-5-yl)ethylideneamino]oxyacetate (CID 55405509) is [1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2-[(E)-1-(1,3-benzodioxol-5-yl)ethylideneamino]oxyacetate.
What is the SMILES notation for [1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2-[(E)-1-(1,3-benzodioxol-5-yl)ethylideneamino]oxyacetate?
The canonical SMILES for [1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2-[(E)-1-(1,3-benzodioxol-5-yl)ethylideneamino]oxyacetate is C/C(=N\OCC(=O)OC(C)C(=O)Nc1ccc2c(c1)OCO2)c1ccc2c(c1)OCO2.
What is the InChIKey of [1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2-[(E)-1-(1,3-benzodioxol-5-yl)ethylideneamino]oxyacetate?
The InChIKey is FNZORNUZOWMMSO-FSJBWODESA-N. The full InChI is InChI=1S/C21H20N2O8/c1-12(14-3-5-16-18(7-14)28-10-26-16)23-30-9-20(24)31-13(2)21(25)22-15-4-6-17-19(8-15)29-11-27-17/h3-8,13H,9-11H2,1-2H3,(H,22,25)/b23-12+.
What are the key properties of [1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2-[(E)-1-(1,3-benzodioxol-5-yl)ethylideneamino]oxyacetate?
[1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2-[(E)-1-(1,3-benzodioxol-5-yl)ethylideneamino]oxyacetate has a molecular weight of 428.40 g/mol, XLogP of 2.45, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2-[(E)-1-(1,3-benzodioxol-5-yl)ethylideneamino]oxyacetate is sourced from PubChem (CID 55405509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).