[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-2-oxoethyl] 2,4-dimethoxybenzoate

C20H21NO7 — CID 18171279

IUPAC[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-2-oxoethyl] 2,4-dimethoxybenzoate
SMILESCOc1ccc(C(=O)OCC(=O)NCC2COc3ccccc3O2)c(OC)c1
InChIInChI=1S/C20H21NO7/c1-24-13-7-8-15(18(9-13)25-2)20(23)27-12-19(22)21-10-14-11-26-16-5-3-4-6-17(16)28-14/h3-9,14H,10-12H2,1-2H3,(H,21,22)
InChIKeyMLWCLJMXDJAANA-UHFFFAOYSA-N
MW387.39 g/mol
LogP1.82
Rot. Bonds7

About [2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-2-oxoethyl] 2,4-dimethoxybenzoate

[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-2-oxoethyl] 2,4-dimethoxybenzoate (PubChem CID 18171279) has the molecular formula C20H21NO7 and a molecular weight of 387.39 g/mol. Its IUPAC name is [2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-2-oxoethyl] 2,4-dimethoxybenzoate.

Molecular Properties

Compound Name[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-2-oxoethyl] 2,4-dimethoxybenzoate
PubChem CID18171279
Molecular FormulaC20H21NO7
Molecular Weight387.39 g/mol
Exact Mass387.13
IUPAC Name[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-2-oxoethyl] 2,4-dimethoxybenzoate
SMILESCOc1ccc(C(=O)OCC(=O)NCC2COc3ccccc3O2)c(OC)c1
InChIInChI=1S/C20H21NO7/c1-24-13-7-8-15(18(9-13)25-2)20(23)27-12-19(22)21-10-14-11-26-16-5-3-4-6-17(16)28-14/h3-9,14H,10-12H2,1-2H3,(H,21,22)
InChIKeyMLWCLJMXDJAANA-UHFFFAOYSA-N
XLogP1.82
TPSA92.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.39
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-2-oxoethyl] 2-hydroxy-5-methoxybenzoate
CID 7434396
[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-2-oxoethyl] 2-hydroxy-5-methoxybenzoate
CID 18171436
[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-2-oxoethyl] 2,6-dimethoxybenzoate
CID 18171281
[2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-2-oxoethyl] 2-ethoxybenzoate
CID 7433078
[2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-2-oxoethyl] 2-hydroxy-4-methylbenzoate
CID 7532422
[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-2-oxoethyl] 5-fluoro-2-methylbenzoate
CID 55473173
[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-2-oxoethyl] naphthalene-2-carboxylate
CID 18171262
[2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-2-oxoethyl] 2-methyl-3-nitrobenzoate
CID 7560404
[2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-2-oxoethyl] 4-methoxy-3-nitrobenzoate
CID 7433320
[2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-2-oxoethyl] 3-methylbenzoate
CID 7560338
(E)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(2,5-dimethoxyphenyl)prop-2-enamide
CID 7995200
[2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-2-oxoethyl] 2-[(R)-ethylsulfinyl]benzoate
CID 30990577

Frequently Asked Questions

What is the IUPAC name of [2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-2-oxoethyl] 2,4-dimethoxybenzoate?
The IUPAC name of [2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-2-oxoethyl] 2,4-dimethoxybenzoate (CID 18171279) is [2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-2-oxoethyl] 2,4-dimethoxybenzoate.
What is the SMILES notation for [2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-2-oxoethyl] 2,4-dimethoxybenzoate?
The canonical SMILES for [2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-2-oxoethyl] 2,4-dimethoxybenzoate is COc1ccc(C(=O)OCC(=O)NCC2COc3ccccc3O2)c(OC)c1.
What is the InChIKey of [2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-2-oxoethyl] 2,4-dimethoxybenzoate?
The InChIKey is MLWCLJMXDJAANA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO7/c1-24-13-7-8-15(18(9-13)25-2)20(23)27-12-19(22)21-10-14-11-26-16-5-3-4-6-17(16)28-14/h3-9,14H,10-12H2,1-2H3,(H,21,22).
What are the key properties of [2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-2-oxoethyl] 2,4-dimethoxybenzoate?
[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-2-oxoethyl] 2,4-dimethoxybenzoate has a molecular weight of 387.39 g/mol, XLogP of 1.82, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-2-oxoethyl] 2,4-dimethoxybenzoate is sourced from PubChem (CID 18171279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).