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

C20H21NO6 — CID 9011190

IUPAC[2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]-2-oxoethyl] 4-methoxybenzoate
SMILESCOc1ccc(C(=O)OCC(=O)N(C)Cc2ccc3c(c2)OCCO3)cc1
InChIInChI=1S/C20H21NO6/c1-21(12-14-3-8-17-18(11-14)26-10-9-25-17)19(22)13-27-20(23)15-4-6-16(24-2)7-5-15/h3-8,11H,9-10,12-13H2,1-2H3
InChIKeyRRARIYYYYQKKKX-UHFFFAOYSA-N
MW371.39 g/mol
LogP2.28
Rot. Bonds6

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

[2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]-2-oxoethyl] 4-methoxybenzoate (PubChem CID 9011190) has the molecular formula C20H21NO6 and a molecular weight of 371.39 g/mol. Its IUPAC name is [2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]-2-oxoethyl] 4-methoxybenzoate.

Molecular Properties

Compound Name[2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]-2-oxoethyl] 4-methoxybenzoate
PubChem CID9011190
Molecular FormulaC20H21NO6
Molecular Weight371.39 g/mol
Exact Mass371.14
IUPAC Name[2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]-2-oxoethyl] 4-methoxybenzoate
SMILESCOc1ccc(C(=O)OCC(=O)N(C)Cc2ccc3c(c2)OCCO3)cc1
InChIInChI=1S/C20H21NO6/c1-21(12-14-3-8-17-18(11-14)26-10-9-25-17)19(22)13-27-20(23)15-4-6-16(24-2)7-5-15/h3-8,11H,9-10,12-13H2,1-2H3
InChIKeyRRARIYYYYQKKKX-UHFFFAOYSA-N
XLogP2.28
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.39
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[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(methyl)amino]-2-oxoethyl] 3-(4-methoxyphenyl)propanoate
CID 8808331
[2-[(6-methoxynaphthalen-2-yl)methyl-methylamino]-2-oxoethyl] 4-methoxybenzoate
CID 9011158
[2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]-2-oxoethyl] 3-chlorobenzoate
CID 9014242
[2-[(6-methoxynaphthalen-2-yl)methyl-methylamino]-2-oxoethyl] 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 35238757
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methyl-2-naphthalen-2-yloxyacetamide
CID 26072019
[2-[(6-methoxynaphthalen-2-yl)methyl-methylamino]-2-oxoethyl] 4-acetamidobenzoate
CID 9015774
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(methyl)amino]-2-oxoethyl] 2-(methylamino)benzoate
CID 9289398
[2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]-2-oxoethyl] 2-[(S)-methylsulfinyl]benzoate
CID 11927563
[2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]-2-oxoethyl] 2-(3,4-dimethylphenyl)acetate
CID 8847168

Frequently Asked Questions

What is the IUPAC name of [2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]-2-oxoethyl] 4-methoxybenzoate?
The IUPAC name of [2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]-2-oxoethyl] 4-methoxybenzoate (CID 9011190) is [2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]-2-oxoethyl] 4-methoxybenzoate.
What is the SMILES notation for [2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]-2-oxoethyl] 4-methoxybenzoate?
The canonical SMILES for [2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]-2-oxoethyl] 4-methoxybenzoate is COc1ccc(C(=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] 4-methoxybenzoate?
The InChIKey is RRARIYYYYQKKKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO6/c1-21(12-14-3-8-17-18(11-14)26-10-9-25-17)19(22)13-27-20(23)15-4-6-16(24-2)7-5-15/h3-8,11H,9-10,12-13H2,1-2H3.
What are the key properties of [2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]-2-oxoethyl] 4-methoxybenzoate?
[2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]-2-oxoethyl] 4-methoxybenzoate has a molecular weight of 371.39 g/mol, XLogP of 2.28, 6 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] 4-methoxybenzoate is sourced from PubChem (CID 9011190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).