[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 2-benzamidobenzoate

C26H24N2O6 — CID 16601012

IUPAC[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 2-benzamidobenzoate
SMILESO=C(COC(=O)c1ccccc1NC(=O)c1ccccc1)NCCc1ccc2c(c1)OCCO2
InChIInChI=1S/C26H24N2O6/c29-24(27-13-12-18-10-11-22-23(16-18)33-15-14-32-22)17-34-26(31)20-8-4-5-9-21(20)28-25(30)19-6-2-1-3-7-19/h1-11,16H,12-15,17H2,(H,27,29)(H,28,30)
InChIKeyZBYBGNPKVDCQFJ-UHFFFAOYSA-N
MW460.49 g/mol
LogP3.23
Rot. Bonds8

About [2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 2-benzamidobenzoate

[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 2-benzamidobenzoate (PubChem CID 16601012) has the molecular formula C26H24N2O6 and a molecular weight of 460.49 g/mol. Its IUPAC name is [2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 2-benzamidobenzoate.

Molecular Properties

Compound Name[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 2-benzamidobenzoate
PubChem CID16601012
Molecular FormulaC26H24N2O6
Molecular Weight460.49 g/mol
Exact Mass460.16
IUPAC Name[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 2-benzamidobenzoate
SMILESO=C(COC(=O)c1ccccc1NC(=O)c1ccccc1)NCCc1ccc2c(c1)OCCO2
InChIInChI=1S/C26H24N2O6/c29-24(27-13-12-18-10-11-22-23(16-18)33-15-14-32-22)17-34-26(31)20-8-4-5-9-21(20)28-25(30)19-6-2-1-3-7-19/h1-11,16H,12-15,17H2,(H,27,29)(H,28,30)
InChIKeyZBYBGNPKVDCQFJ-UHFFFAOYSA-N
XLogP3.23
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.49
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 2-phenoxybenzoate
CID 16595936
methyl 2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylcarbamoylamino]benzoate
CID 113217513
[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 2-chloropyridine-3-carboxylate
CID 16595475
2-benzamido-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methylbenzamide
CID 34765093
[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 2-[(3-methylbenzoyl)amino]benzoate
CID 2415194
[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 5-(phenoxymethyl)furan-2-carboxylate
CID 16594643
[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 2,4-dimethylbenzoate
CID 16596155
[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 5-bromo-2-chlorobenzoate
CID 16595939
2-(4-benzoylphenoxy)-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]acetamide
CID 7761229
[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 2-amino-3,5-dichlorobenzoate
CID 16595160
N-[2-(2-phenylethylcarbamoyl)phenyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide
CID 18278681
[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 3-(dimethylsulfamoyl)benzoate
CID 16595620

Frequently Asked Questions

What is the IUPAC name of [2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 2-benzamidobenzoate?
The IUPAC name of [2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 2-benzamidobenzoate (CID 16601012) is [2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 2-benzamidobenzoate.
What is the SMILES notation for [2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 2-benzamidobenzoate?
The canonical SMILES for [2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 2-benzamidobenzoate is O=C(COC(=O)c1ccccc1NC(=O)c1ccccc1)NCCc1ccc2c(c1)OCCO2.
What is the InChIKey of [2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 2-benzamidobenzoate?
The InChIKey is ZBYBGNPKVDCQFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N2O6/c29-24(27-13-12-18-10-11-22-23(16-18)33-15-14-32-22)17-34-26(31)20-8-4-5-9-21(20)28-25(30)19-6-2-1-3-7-19/h1-11,16H,12-15,17H2,(H,27,29)(H,28,30).
What are the key properties of [2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 2-benzamidobenzoate?
[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 2-benzamidobenzoate has a molecular weight of 460.49 g/mol, XLogP of 3.23, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 2-benzamidobenzoate is sourced from PubChem (CID 16601012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).