[2-[benzyl(tert-butyl)amino]-2-oxoethyl] 2-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]oxyacetate

C24H28N2O6 — CID 41295198

IUPAC[2-[benzyl(tert-butyl)amino]-2-oxoethyl] 2-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]oxyacetate
SMILESC/C(=N/OCC(=O)OCC(=O)N(Cc1ccccc1)C(C)(C)C)c1ccc2c(c1)OCO2
InChIInChI=1S/C24H28N2O6/c1-17(19-10-11-20-21(12-19)31-16-30-20)25-32-15-23(28)29-14-22(27)26(24(2,3)4)13-18-8-6-5-7-9-18/h5-12H,13-16H2,1-4H3/b25-17-
InChIKeyVDYMAVMDXQHVAM-UQQQWYQISA-N
MW440.50 g/mol
LogP3.53
Rot. Bonds8

About [2-[benzyl(tert-butyl)amino]-2-oxoethyl] 2-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]oxyacetate

[2-[benzyl(tert-butyl)amino]-2-oxoethyl] 2-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]oxyacetate (PubChem CID 41295198) has the molecular formula C24H28N2O6 and a molecular weight of 440.50 g/mol. Its IUPAC name is [2-[benzyl(tert-butyl)amino]-2-oxoethyl] 2-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]oxyacetate.

Molecular Properties

Compound Name[2-[benzyl(tert-butyl)amino]-2-oxoethyl] 2-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]oxyacetate
PubChem CID41295198
Molecular FormulaC24H28N2O6
Molecular Weight440.50 g/mol
Exact Mass440.19
IUPAC Name[2-[benzyl(tert-butyl)amino]-2-oxoethyl] 2-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]oxyacetate
SMILESC/C(=N/OCC(=O)OCC(=O)N(Cc1ccccc1)C(C)(C)C)c1ccc2c(c1)OCO2
InChIInChI=1S/C24H28N2O6/c1-17(19-10-11-20-21(12-19)31-16-30-20)25-32-15-23(28)29-14-22(27)26(24(2,3)4)13-18-8-6-5-7-9-18/h5-12H,13-16H2,1-4H3/b25-17-
InChIKeyVDYMAVMDXQHVAM-UQQQWYQISA-N
XLogP3.53
TPSA86.66 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.50
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [2-[benzyl(tert-butyl)amino]-2-oxoethyl] 2-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]oxyacetate with MolForge

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Related Compounds

[2-(dimethylamino)-2-oxoethyl] 2-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]oxyacetate
CID 8537840
2-[1-(1,3-benzodioxol-5-yl)ethylideneamino]oxy-N-benzyl-N-(furan-2-ylmethyl)acetamide
CID 76878445
[2-[cyclopenten-1-yl(ethyl)amino]-2-oxoethyl] 2-[(E)-1-(1,3-benzodioxol-5-yl)ethylideneamino]oxyacetate
CID 18266662
2-[(E)-1-(1,3-benzodioxol-5-yl)ethylideneamino]oxy-N-(3-phenylpropyl)acetamide
CID 60605299
[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 2-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]oxyacetate
CID 8737338
(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2-[1-(1,3-benzodioxol-5-yl)ethylideneamino]oxyacetate
CID 4857658
[(1S)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] 2-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]oxyacetate
CID 8737442
[2-(3,5-dimethoxyanilino)-2-oxoethyl] 2-[1-(1,3-benzodioxol-5-yl)ethylideneamino]oxyacetate
CID 25161988
[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,N-bis(thiophen-2-ylmethyl)acetamide
CID 60606007
[2-(3-cyanoanilino)-2-oxoethyl] 2-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]oxyacetate
CID 8537460
[2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 2-[(E)-1-(1,3-benzodioxol-5-yl)ethylideneamino]oxyacetate
CID 16565399

Frequently Asked Questions

What is the IUPAC name of [2-[benzyl(tert-butyl)amino]-2-oxoethyl] 2-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]oxyacetate?
The IUPAC name of [2-[benzyl(tert-butyl)amino]-2-oxoethyl] 2-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]oxyacetate (CID 41295198) is [2-[benzyl(tert-butyl)amino]-2-oxoethyl] 2-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]oxyacetate.
What is the SMILES notation for [2-[benzyl(tert-butyl)amino]-2-oxoethyl] 2-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]oxyacetate?
The canonical SMILES for [2-[benzyl(tert-butyl)amino]-2-oxoethyl] 2-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]oxyacetate is C/C(=N/OCC(=O)OCC(=O)N(Cc1ccccc1)C(C)(C)C)c1ccc2c(c1)OCO2.
What is the InChIKey of [2-[benzyl(tert-butyl)amino]-2-oxoethyl] 2-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]oxyacetate?
The InChIKey is VDYMAVMDXQHVAM-UQQQWYQISA-N. The full InChI is InChI=1S/C24H28N2O6/c1-17(19-10-11-20-21(12-19)31-16-30-20)25-32-15-23(28)29-14-22(27)26(24(2,3)4)13-18-8-6-5-7-9-18/h5-12H,13-16H2,1-4H3/b25-17-.
What are the key properties of [2-[benzyl(tert-butyl)amino]-2-oxoethyl] 2-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]oxyacetate?
[2-[benzyl(tert-butyl)amino]-2-oxoethyl] 2-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]oxyacetate has a molecular weight of 440.50 g/mol, XLogP of 3.53, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[benzyl(tert-butyl)amino]-2-oxoethyl] 2-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]oxyacetate is sourced from PubChem (CID 41295198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).