[2-[[cyclopropyl-(4-methoxyphenyl)methyl]amino]-2-oxoethyl] 2-[(E)-1-(1,3-benzodioxol-5-yl)ethylideneamino]oxyacetate

C24H26N2O7 — CID 55540681

IUPAC[2-[[cyclopropyl-(4-methoxyphenyl)methyl]amino]-2-oxoethyl] 2-[(E)-1-(1,3-benzodioxol-5-yl)ethylideneamino]oxyacetate
SMILESCOc1ccc(C(NC(=O)COC(=O)CO/N=C(\C)c2ccc3c(c2)OCO3)C2CC2)cc1
InChIInChI=1S/C24H26N2O7/c1-15(18-7-10-20-21(11-18)32-14-31-20)26-33-13-23(28)30-12-22(27)25-24(16-3-4-16)17-5-8-19(29-2)9-6-17/h5-11,16,24H,3-4,12-14H2,1-2H3,(H,25,27)/b26-15+
InChIKeyRPZSKWFCYKNWMA-CVKSISIWSA-N
MW454.48 g/mol
LogP2.98
Rot. Bonds10

About [2-[[cyclopropyl-(4-methoxyphenyl)methyl]amino]-2-oxoethyl] 2-[(E)-1-(1,3-benzodioxol-5-yl)ethylideneamino]oxyacetate

[2-[[cyclopropyl-(4-methoxyphenyl)methyl]amino]-2-oxoethyl] 2-[(E)-1-(1,3-benzodioxol-5-yl)ethylideneamino]oxyacetate (PubChem CID 55540681) has the molecular formula C24H26N2O7 and a molecular weight of 454.48 g/mol. Its IUPAC name is [2-[[cyclopropyl-(4-methoxyphenyl)methyl]amino]-2-oxoethyl] 2-[(E)-1-(1,3-benzodioxol-5-yl)ethylideneamino]oxyacetate.

Molecular Properties

Compound Name[2-[[cyclopropyl-(4-methoxyphenyl)methyl]amino]-2-oxoethyl] 2-[(E)-1-(1,3-benzodioxol-5-yl)ethylideneamino]oxyacetate
PubChem CID55540681
Molecular FormulaC24H26N2O7
Molecular Weight454.48 g/mol
Exact Mass454.17
IUPAC Name[2-[[cyclopropyl-(4-methoxyphenyl)methyl]amino]-2-oxoethyl] 2-[(E)-1-(1,3-benzodioxol-5-yl)ethylideneamino]oxyacetate
SMILESCOc1ccc(C(NC(=O)COC(=O)CO/N=C(\C)c2ccc3c(c2)OCO3)C2CC2)cc1
InChIInChI=1S/C24H26N2O7/c1-15(18-7-10-20-21(11-18)32-14-31-20)26-33-13-23(28)30-12-22(27)25-24(16-3-4-16)17-5-8-19(29-2)9-6-17/h5-11,16,24H,3-4,12-14H2,1-2H3,(H,25,27)/b26-15+
InChIKeyRPZSKWFCYKNWMA-CVKSISIWSA-N
XLogP2.98
TPSA104.68 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.48
LogP ≤ 52.98
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-(3,5-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-pentan-3-ylacetamide
CID 60605268
[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
[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]oxyacetate
CID 41294834
[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 2-[(E)-1-(1,3-benzodioxol-5-yl)ethylideneamino]oxyacetate
CID 55394466
[2-(2-methyl-4-nitroanilino)-2-oxoethyl] 2-[(E)-1-(1,3-benzodioxol-5-yl)ethylideneamino]oxyacetate
CID 16960488
4-[[2-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]oxyacetyl]amino]benzamide
CID 9207174
[2-(3-cyanoanilino)-2-oxoethyl] 2-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]oxyacetate
CID 8537460
[(1S)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] 2-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]oxyacetate
CID 8737442
[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-[[cyclopropyl-(4-methoxyphenyl)methyl]amino]-2-oxoethyl] 2-[(E)-1-(1,3-benzodioxol-5-yl)ethylideneamino]oxyacetate?
The IUPAC name of [2-[[cyclopropyl-(4-methoxyphenyl)methyl]amino]-2-oxoethyl] 2-[(E)-1-(1,3-benzodioxol-5-yl)ethylideneamino]oxyacetate (CID 55540681) is [2-[[cyclopropyl-(4-methoxyphenyl)methyl]amino]-2-oxoethyl] 2-[(E)-1-(1,3-benzodioxol-5-yl)ethylideneamino]oxyacetate.
What is the SMILES notation for [2-[[cyclopropyl-(4-methoxyphenyl)methyl]amino]-2-oxoethyl] 2-[(E)-1-(1,3-benzodioxol-5-yl)ethylideneamino]oxyacetate?
The canonical SMILES for [2-[[cyclopropyl-(4-methoxyphenyl)methyl]amino]-2-oxoethyl] 2-[(E)-1-(1,3-benzodioxol-5-yl)ethylideneamino]oxyacetate is COc1ccc(C(NC(=O)COC(=O)CO/N=C(\C)c2ccc3c(c2)OCO3)C2CC2)cc1.
What is the InChIKey of [2-[[cyclopropyl-(4-methoxyphenyl)methyl]amino]-2-oxoethyl] 2-[(E)-1-(1,3-benzodioxol-5-yl)ethylideneamino]oxyacetate?
The InChIKey is RPZSKWFCYKNWMA-CVKSISIWSA-N. The full InChI is InChI=1S/C24H26N2O7/c1-15(18-7-10-20-21(11-18)32-14-31-20)26-33-13-23(28)30-12-22(27)25-24(16-3-4-16)17-5-8-19(29-2)9-6-17/h5-11,16,24H,3-4,12-14H2,1-2H3,(H,25,27)/b26-15+.
What are the key properties of [2-[[cyclopropyl-(4-methoxyphenyl)methyl]amino]-2-oxoethyl] 2-[(E)-1-(1,3-benzodioxol-5-yl)ethylideneamino]oxyacetate?
[2-[[cyclopropyl-(4-methoxyphenyl)methyl]amino]-2-oxoethyl] 2-[(E)-1-(1,3-benzodioxol-5-yl)ethylideneamino]oxyacetate has a molecular weight of 454.48 g/mol, XLogP of 2.98, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[cyclopropyl-(4-methoxyphenyl)methyl]amino]-2-oxoethyl] 2-[(E)-1-(1,3-benzodioxol-5-yl)ethylideneamino]oxyacetate is sourced from PubChem (CID 55540681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).