[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-ethoxypyridine-3-carboxylate

C18H18N2O6 — CID 2433163

IUPAC[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-ethoxypyridine-3-carboxylate
SMILESCCOc1ncccc1C(=O)OCC(=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C18H18N2O6/c1-2-23-17-13(4-3-7-19-17)18(22)24-10-16(21)20-9-12-5-6-14-15(8-12)26-11-25-14/h3-8H,2,9-11H2,1H3,(H,20,21)
InChIKeyJHIMAXFELXSAMY-UHFFFAOYSA-N
MW358.35 g/mol
LogP1.68
Rot. Bonds7

About [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-ethoxypyridine-3-carboxylate

[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-ethoxypyridine-3-carboxylate (PubChem CID 2433163) has the molecular formula C18H18N2O6 and a molecular weight of 358.35 g/mol. Its IUPAC name is [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-ethoxypyridine-3-carboxylate.

Molecular Properties

Compound Name[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-ethoxypyridine-3-carboxylate
PubChem CID2433163
Molecular FormulaC18H18N2O6
Molecular Weight358.35 g/mol
Exact Mass358.12
IUPAC Name[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-ethoxypyridine-3-carboxylate
SMILESCCOc1ncccc1C(=O)OCC(=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C18H18N2O6/c1-2-23-17-13(4-3-7-19-17)18(22)24-10-16(21)20-9-12-5-6-14-15(8-12)26-11-25-14/h3-8H,2,9-11H2,1H3,(H,20,21)
InChIKeyJHIMAXFELXSAMY-UHFFFAOYSA-N
XLogP1.68
TPSA95.98 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.35
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-ethoxypyridine-3-carboxylate?
The IUPAC name of [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-ethoxypyridine-3-carboxylate (CID 2433163) is [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-ethoxypyridine-3-carboxylate.
What is the SMILES notation for [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-ethoxypyridine-3-carboxylate?
The canonical SMILES for [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-ethoxypyridine-3-carboxylate is CCOc1ncccc1C(=O)OCC(=O)NCc1ccc2c(c1)OCO2.
What is the InChIKey of [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-ethoxypyridine-3-carboxylate?
The InChIKey is JHIMAXFELXSAMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O6/c1-2-23-17-13(4-3-7-19-17)18(22)24-10-16(21)20-9-12-5-6-14-15(8-12)26-11-25-14/h3-8H,2,9-11H2,1H3,(H,20,21).
What are the key properties of [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-ethoxypyridine-3-carboxylate?
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-ethoxypyridine-3-carboxylate has a molecular weight of 358.35 g/mol, XLogP of 1.68, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-ethoxypyridine-3-carboxylate is sourced from PubChem (CID 2433163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).