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

C21H23NO6 — CID 9011192

IUPAC[2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(ethyl)amino]-2-oxoethyl] 4-methoxybenzoate
SMILESCCN(Cc1ccc2c(c1)OCCO2)C(=O)COC(=O)c1ccc(OC)cc1
InChIInChI=1S/C21H23NO6/c1-3-22(13-15-4-9-18-19(12-15)27-11-10-26-18)20(23)14-28-21(24)16-5-7-17(25-2)8-6-16/h4-9,12H,3,10-11,13-14H2,1-2H3
InChIKeyRYJWCWHSDSVORL-UHFFFAOYSA-N
MW385.42 g/mol
LogP2.67
Rot. Bonds7

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

[2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(ethyl)amino]-2-oxoethyl] 4-methoxybenzoate (PubChem CID 9011192) has the molecular formula C21H23NO6 and a molecular weight of 385.42 g/mol. Its IUPAC name is [2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(ethyl)amino]-2-oxoethyl] 4-methoxybenzoate.

Molecular Properties

Compound Name[2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(ethyl)amino]-2-oxoethyl] 4-methoxybenzoate
PubChem CID9011192
Molecular FormulaC21H23NO6
Molecular Weight385.42 g/mol
Exact Mass385.15
IUPAC Name[2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(ethyl)amino]-2-oxoethyl] 4-methoxybenzoate
SMILESCCN(Cc1ccc2c(c1)OCCO2)C(=O)COC(=O)c1ccc(OC)cc1
InChIInChI=1S/C21H23NO6/c1-3-22(13-15-4-9-18-19(12-15)27-11-10-26-18)20(23)14-28-21(24)16-5-7-17(25-2)8-6-16/h4-9,12H,3,10-11,13-14H2,1-2H3
InChIKeyRYJWCWHSDSVORL-UHFFFAOYSA-N
XLogP2.67
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.42
LogP ≤ 52.67
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(ethyl)amino]-2-oxoethyl] 4-(propan-2-yloxymethyl)benzoate
CID 8644431
[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] pyrazine-2-carboxylate
CID 9196483
[2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(ethyl)amino]-2-oxoethyl] 2-(4-chlorophenyl)acetate
CID 9229334
[2-[1,3-benzodioxol-5-ylmethyl(ethyl)amino]-2-oxoethyl] 3-methylthiophene-2-carboxylate
CID 9008596
2-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-ethylacetamide
CID 9167348
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-ethyl-2-(6-methoxy-1-benzofuran-3-yl)acetamide
CID 8752015
[2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(ethyl)amino]-2-oxoethyl] 1-phenylcyclopropane-1-carboxylate
CID 8641310
(2R)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-ethyl-2-(6-methoxynaphthalen-2-yl)propanamide
CID 39949823
[2-[1,3-benzodioxol-5-ylmethyl(ethyl)amino]-2-oxoethyl] 5-chloro-2-methoxybenzoate
CID 8847613
[2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]-2-oxoethyl] 3-(4-methoxyphenyl)propanoate
CID 8808331

Frequently Asked Questions

What is the IUPAC name of [2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(ethyl)amino]-2-oxoethyl] 4-methoxybenzoate?
The IUPAC name of [2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(ethyl)amino]-2-oxoethyl] 4-methoxybenzoate (CID 9011192) is [2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(ethyl)amino]-2-oxoethyl] 4-methoxybenzoate.
What is the SMILES notation for [2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(ethyl)amino]-2-oxoethyl] 4-methoxybenzoate?
The canonical SMILES for [2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(ethyl)amino]-2-oxoethyl] 4-methoxybenzoate is CCN(Cc1ccc2c(c1)OCCO2)C(=O)COC(=O)c1ccc(OC)cc1.
What is the InChIKey of [2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(ethyl)amino]-2-oxoethyl] 4-methoxybenzoate?
The InChIKey is RYJWCWHSDSVORL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO6/c1-3-22(13-15-4-9-18-19(12-15)27-11-10-26-18)20(23)14-28-21(24)16-5-7-17(25-2)8-6-16/h4-9,12H,3,10-11,13-14H2,1-2H3.
What are the key properties of [2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(ethyl)amino]-2-oxoethyl] 4-methoxybenzoate?
[2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(ethyl)amino]-2-oxoethyl] 4-methoxybenzoate has a molecular weight of 385.42 g/mol, XLogP of 2.67, 7 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(ethyl)amino]-2-oxoethyl] 4-methoxybenzoate is sourced from PubChem (CID 9011192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).