[2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(ethyl)amino]-2-oxoethyl] 2-(2-formylphenoxy)acetate

C22H23NO7 — CID 9197667

IUPAC[2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(ethyl)amino]-2-oxoethyl] 2-(2-formylphenoxy)acetate
SMILESCCN(Cc1ccc2c(c1)OCCO2)C(=O)COC(=O)COc1ccccc1C=O
InChIInChI=1S/C22H23NO7/c1-2-23(12-16-7-8-19-20(11-16)28-10-9-27-19)21(25)14-30-22(26)15-29-18-6-4-3-5-17(18)13-24/h3-8,11,13H,2,9-10,12,14-15H2,1H3
InChIKeyGXEYKJUYWJLEKF-UHFFFAOYSA-N
MW413.43 g/mol
LogP2.24
Rot. Bonds9

About [2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(ethyl)amino]-2-oxoethyl] 2-(2-formylphenoxy)acetate

[2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(ethyl)amino]-2-oxoethyl] 2-(2-formylphenoxy)acetate (PubChem CID 9197667) has the molecular formula C22H23NO7 and a molecular weight of 413.43 g/mol. Its IUPAC name is [2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(ethyl)amino]-2-oxoethyl] 2-(2-formylphenoxy)acetate.

Molecular Properties

Compound Name[2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(ethyl)amino]-2-oxoethyl] 2-(2-formylphenoxy)acetate
PubChem CID9197667
Molecular FormulaC22H23NO7
Molecular Weight413.43 g/mol
Exact Mass413.15
IUPAC Name[2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(ethyl)amino]-2-oxoethyl] 2-(2-formylphenoxy)acetate
SMILESCCN(Cc1ccc2c(c1)OCCO2)C(=O)COC(=O)COc1ccccc1C=O
InChIInChI=1S/C22H23NO7/c1-2-23(12-16-7-8-19-20(11-16)28-10-9-27-19)21(25)14-30-22(26)15-29-18-6-4-3-5-17(18)13-24/h3-8,11,13H,2,9-10,12,14-15H2,1H3
InChIKeyGXEYKJUYWJLEKF-UHFFFAOYSA-N
XLogP2.24
TPSA91.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.43
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

[2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(ethyl)amino]-2-oxoethyl] 2-(4-chlorophenyl)acetate
CID 9229334
[2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(ethyl)amino]-2-oxoethyl] 1-phenylcyclopropane-1-carboxylate
CID 8641310
N-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-2-(1-formylnaphthalen-2-yl)oxyacetamide
CID 9009854
[2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(ethyl)amino]-2-oxoethyl] 1-methylpyrrole-2-carboxylate
CID 8886497
[2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(ethyl)amino]-2-oxoethyl] 4-methoxybenzoate
CID 9011192
[2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(ethyl)amino]-2-oxoethyl] pyrazine-2-carboxylate
CID 9196483
2-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-ethylacetamide
CID 9167348
[2-[benzyl(ethyl)amino]-2-oxoethyl] (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate
CID 7623836
[2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(ethyl)amino]-2-oxoethyl] 4-(propan-2-yloxymethyl)benzoate
CID 8644431
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-(2-formyl-4-methoxyphenoxy)-N-methylacetamide
CID 9199660
[2-[(3,4-dimethoxyphenyl)methyl-ethylamino]-2-oxoethyl] 2-phenoxyacetate
CID 9018288
(E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(2-ethoxyphenyl)but-3-en-2-one
CID 153320345

Frequently Asked Questions

What is the IUPAC name of [2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(ethyl)amino]-2-oxoethyl] 2-(2-formylphenoxy)acetate?
The IUPAC name of [2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(ethyl)amino]-2-oxoethyl] 2-(2-formylphenoxy)acetate (CID 9197667) is [2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(ethyl)amino]-2-oxoethyl] 2-(2-formylphenoxy)acetate.
What is the SMILES notation for [2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(ethyl)amino]-2-oxoethyl] 2-(2-formylphenoxy)acetate?
The canonical SMILES for [2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(ethyl)amino]-2-oxoethyl] 2-(2-formylphenoxy)acetate is CCN(Cc1ccc2c(c1)OCCO2)C(=O)COC(=O)COc1ccccc1C=O.
What is the InChIKey of [2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(ethyl)amino]-2-oxoethyl] 2-(2-formylphenoxy)acetate?
The InChIKey is GXEYKJUYWJLEKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO7/c1-2-23(12-16-7-8-19-20(11-16)28-10-9-27-19)21(25)14-30-22(26)15-29-18-6-4-3-5-17(18)13-24/h3-8,11,13H,2,9-10,12,14-15H2,1H3.
What are the key properties of [2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(ethyl)amino]-2-oxoethyl] 2-(2-formylphenoxy)acetate?
[2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(ethyl)amino]-2-oxoethyl] 2-(2-formylphenoxy)acetate has a molecular weight of 413.43 g/mol, XLogP of 2.24, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(ethyl)amino]-2-oxoethyl] 2-(2-formylphenoxy)acetate is sourced from PubChem (CID 9197667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).