[2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]-2-oxoethyl] 3-(4-methoxyphenyl)propanoate

C22H25NO6 — CID 8808331

IUPAC[2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]-2-oxoethyl] 3-(4-methoxyphenyl)propanoate
SMILESCOc1ccc(CCC(=O)OCC(=O)N(C)Cc2ccc3c(c2)OCCO3)cc1
InChIInChI=1S/C22H25NO6/c1-23(14-17-5-9-19-20(13-17)28-12-11-27-19)21(24)15-29-22(25)10-6-16-3-7-18(26-2)8-4-16/h3-5,7-9,13H,6,10-12,14-15H2,1-2H3
InChIKeyAUGPJYBSYMJQMK-UHFFFAOYSA-N
MW399.44 g/mol
LogP2.60
Rot. Bonds8

About [2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]-2-oxoethyl] 3-(4-methoxyphenyl)propanoate

[2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]-2-oxoethyl] 3-(4-methoxyphenyl)propanoate (PubChem CID 8808331) has the molecular formula C22H25NO6 and a molecular weight of 399.44 g/mol. Its IUPAC name is [2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]-2-oxoethyl] 3-(4-methoxyphenyl)propanoate.

Molecular Properties

Compound Name[2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]-2-oxoethyl] 3-(4-methoxyphenyl)propanoate
PubChem CID8808331
Molecular FormulaC22H25NO6
Molecular Weight399.44 g/mol
Exact Mass399.17
IUPAC Name[2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]-2-oxoethyl] 3-(4-methoxyphenyl)propanoate
SMILESCOc1ccc(CCC(=O)OCC(=O)N(C)Cc2ccc3c(c2)OCCO3)cc1
InChIInChI=1S/C22H25NO6/c1-23(14-17-5-9-19-20(13-17)28-12-11-27-19)21(24)15-29-22(25)10-6-16-3-7-18(26-2)8-4-16/h3-5,7-9,13H,6,10-12,14-15H2,1-2H3
InChIKeyAUGPJYBSYMJQMK-UHFFFAOYSA-N
XLogP2.60
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.44
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]-2-oxoethyl] 4-methoxybenzoate
CID 9011190
[2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]-2-oxoethyl] 2-(3,4-dimethylphenyl)acetate
CID 8847168
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 3-(4-methoxyphenyl)propanoate
CID 2126274
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methyl-2-naphthalen-2-yloxyacetamide
CID 26072019
1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-(4-methoxyphenyl)-1-methylurea
CID 30937905
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-(2-formyl-4-methoxyphenoxy)-N-methylacetamide
CID 9199660
[2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(ethyl)amino]-2-oxoethyl] 4-methoxybenzoate
CID 9011192
N-(1,3-benzodioxol-5-ylmethyl)-2-methoxy-N-methylacetamide
CID 60656747
[2-[(3,4-dichlorophenyl)methyl-methylamino]-2-oxoethyl] 3-(3,4-dimethoxyphenyl)propanoate
CID 34653525
[2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]-2-oxoethyl] (1R,5S)-9-oxobicyclo[3.3.1]nonane-3-carboxylate
CID 8847881
[2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]-2-oxoethyl] 3-chlorobenzoate
CID 9014242
methyl 3-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]propanoate
CID 115232427

Frequently Asked Questions

What is the IUPAC name of [2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]-2-oxoethyl] 3-(4-methoxyphenyl)propanoate?
The IUPAC name of [2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]-2-oxoethyl] 3-(4-methoxyphenyl)propanoate (CID 8808331) is [2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]-2-oxoethyl] 3-(4-methoxyphenyl)propanoate.
What is the SMILES notation for [2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]-2-oxoethyl] 3-(4-methoxyphenyl)propanoate?
The canonical SMILES for [2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]-2-oxoethyl] 3-(4-methoxyphenyl)propanoate is COc1ccc(CCC(=O)OCC(=O)N(C)Cc2ccc3c(c2)OCCO3)cc1.
What is the InChIKey of [2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]-2-oxoethyl] 3-(4-methoxyphenyl)propanoate?
The InChIKey is AUGPJYBSYMJQMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO6/c1-23(14-17-5-9-19-20(13-17)28-12-11-27-19)21(24)15-29-22(25)10-6-16-3-7-18(26-2)8-4-16/h3-5,7-9,13H,6,10-12,14-15H2,1-2H3.
What are the key properties of [2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]-2-oxoethyl] 3-(4-methoxyphenyl)propanoate?
[2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]-2-oxoethyl] 3-(4-methoxyphenyl)propanoate has a molecular weight of 399.44 g/mol, XLogP of 2.60, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]-2-oxoethyl] 3-(4-methoxyphenyl)propanoate is sourced from PubChem (CID 8808331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).