[2-[cyclopenten-1-yl(ethyl)amino]-2-oxoethyl] 2-[(E)-1-(1,3-benzodioxol-5-yl)ethylideneamino]oxyacetate

C20H24N2O6 — CID 18266662

IUPAC[2-[cyclopenten-1-yl(ethyl)amino]-2-oxoethyl] 2-[(E)-1-(1,3-benzodioxol-5-yl)ethylideneamino]oxyacetate
SMILESCCN(C(=O)COC(=O)CO/N=C(\C)c1ccc2c(c1)OCO2)C1=CCCC1
InChIInChI=1S/C20H24N2O6/c1-3-22(16-6-4-5-7-16)19(23)11-25-20(24)12-28-21-14(2)15-8-9-17-18(10-15)27-13-26-17/h6,8-10H,3-5,7,11-13H2,1-2H3/b21-14+
InChIKeyBXSHTYAPZLDIOX-KGENOOAVSA-N
MW388.42 g/mol
LogP2.62
Rot. Bonds8

About [2-[cyclopenten-1-yl(ethyl)amino]-2-oxoethyl] 2-[(E)-1-(1,3-benzodioxol-5-yl)ethylideneamino]oxyacetate

[2-[cyclopenten-1-yl(ethyl)amino]-2-oxoethyl] 2-[(E)-1-(1,3-benzodioxol-5-yl)ethylideneamino]oxyacetate (PubChem CID 18266662) has the molecular formula C20H24N2O6 and a molecular weight of 388.42 g/mol. Its IUPAC name is [2-[cyclopenten-1-yl(ethyl)amino]-2-oxoethyl] 2-[(E)-1-(1,3-benzodioxol-5-yl)ethylideneamino]oxyacetate.

Molecular Properties

Compound Name[2-[cyclopenten-1-yl(ethyl)amino]-2-oxoethyl] 2-[(E)-1-(1,3-benzodioxol-5-yl)ethylideneamino]oxyacetate
PubChem CID18266662
Molecular FormulaC20H24N2O6
Molecular Weight388.42 g/mol
Exact Mass388.16
IUPAC Name[2-[cyclopenten-1-yl(ethyl)amino]-2-oxoethyl] 2-[(E)-1-(1,3-benzodioxol-5-yl)ethylideneamino]oxyacetate
SMILESCCN(C(=O)COC(=O)CO/N=C(\C)c1ccc2c(c1)OCO2)C1=CCCC1
InChIInChI=1S/C20H24N2O6/c1-3-22(16-6-4-5-7-16)19(23)11-25-20(24)12-28-21-14(2)15-8-9-17-18(10-15)27-13-26-17/h6,8-10H,3-5,7,11-13H2,1-2H3/b21-14+
InChIKeyBXSHTYAPZLDIOX-KGENOOAVSA-N
XLogP2.62
TPSA86.66 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.42
LogP ≤ 52.62
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'}

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Related Compounds

[2-(dimethylamino)-2-oxoethyl] 2-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]oxyacetate
CID 8537840
[2-[benzyl(tert-butyl)amino]-2-oxoethyl] 2-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]oxyacetate
CID 41295198
[2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 2-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]oxyacetate
CID 55405604
[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 2-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]oxyacetate
CID 8737338
[2-[cyclopenten-1-yl(ethyl)amino]-2-oxoethyl] (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate
CID 18281287
[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-(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
4-[[2-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]oxyacetyl]amino]benzamide
CID 9207174
(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2-[1-(1,3-benzodioxol-5-yl)ethylideneamino]oxyacetate
CID 4857658

Frequently Asked Questions

What is the IUPAC name of [2-[cyclopenten-1-yl(ethyl)amino]-2-oxoethyl] 2-[(E)-1-(1,3-benzodioxol-5-yl)ethylideneamino]oxyacetate?
The IUPAC name of [2-[cyclopenten-1-yl(ethyl)amino]-2-oxoethyl] 2-[(E)-1-(1,3-benzodioxol-5-yl)ethylideneamino]oxyacetate (CID 18266662) is [2-[cyclopenten-1-yl(ethyl)amino]-2-oxoethyl] 2-[(E)-1-(1,3-benzodioxol-5-yl)ethylideneamino]oxyacetate.
What is the SMILES notation for [2-[cyclopenten-1-yl(ethyl)amino]-2-oxoethyl] 2-[(E)-1-(1,3-benzodioxol-5-yl)ethylideneamino]oxyacetate?
The canonical SMILES for [2-[cyclopenten-1-yl(ethyl)amino]-2-oxoethyl] 2-[(E)-1-(1,3-benzodioxol-5-yl)ethylideneamino]oxyacetate is CCN(C(=O)COC(=O)CO/N=C(\C)c1ccc2c(c1)OCO2)C1=CCCC1.
What is the InChIKey of [2-[cyclopenten-1-yl(ethyl)amino]-2-oxoethyl] 2-[(E)-1-(1,3-benzodioxol-5-yl)ethylideneamino]oxyacetate?
The InChIKey is BXSHTYAPZLDIOX-KGENOOAVSA-N. The full InChI is InChI=1S/C20H24N2O6/c1-3-22(16-6-4-5-7-16)19(23)11-25-20(24)12-28-21-14(2)15-8-9-17-18(10-15)27-13-26-17/h6,8-10H,3-5,7,11-13H2,1-2H3/b21-14+.
What are the key properties of [2-[cyclopenten-1-yl(ethyl)amino]-2-oxoethyl] 2-[(E)-1-(1,3-benzodioxol-5-yl)ethylideneamino]oxyacetate?
[2-[cyclopenten-1-yl(ethyl)amino]-2-oxoethyl] 2-[(E)-1-(1,3-benzodioxol-5-yl)ethylideneamino]oxyacetate has a molecular weight of 388.42 g/mol, XLogP of 2.62, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[cyclopenten-1-yl(ethyl)amino]-2-oxoethyl] 2-[(E)-1-(1,3-benzodioxol-5-yl)ethylideneamino]oxyacetate is sourced from PubChem (CID 18266662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).