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

C17H16N2O6 — CID 2338127

IUPAC[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-ethoxypyridine-3-carboxylate
SMILESCCOc1ncccc1C(=O)OCC(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C17H16N2O6/c1-2-22-16-12(4-3-7-18-16)17(21)23-9-15(20)19-11-5-6-13-14(8-11)25-10-24-13/h3-8H,2,9-10H2,1H3,(H,19,20)
InChIKeyIDHCSLQENWQYGZ-UHFFFAOYSA-N
MW344.32 g/mol
LogP2.00
Rot. Bonds6

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

[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-ethoxypyridine-3-carboxylate (PubChem CID 2338127) has the molecular formula C17H16N2O6 and a molecular weight of 344.32 g/mol. Its IUPAC name is [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-ethoxypyridine-3-carboxylate.

Molecular Properties

Compound Name[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-ethoxypyridine-3-carboxylate
PubChem CID2338127
Molecular FormulaC17H16N2O6
Molecular Weight344.32 g/mol
Exact Mass344.10
IUPAC Name[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-ethoxypyridine-3-carboxylate
SMILESCCOc1ncccc1C(=O)OCC(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C17H16N2O6/c1-2-22-16-12(4-3-7-18-16)17(21)23-9-15(20)19-11-5-6-13-14(8-11)25-10-24-13/h3-8H,2,9-10H2,1H3,(H,19,20)
InChIKeyIDHCSLQENWQYGZ-UHFFFAOYSA-N
XLogP2.00
TPSA95.98 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.32
LogP ≤ 52.00
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-ylamino)-2-oxoethyl] 2-ethoxypyridine-3-carboxylate?
The IUPAC name of [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-ethoxypyridine-3-carboxylate (CID 2338127) is [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-ethoxypyridine-3-carboxylate.
What is the SMILES notation for [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-ethoxypyridine-3-carboxylate?
The canonical SMILES for [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-ethoxypyridine-3-carboxylate is CCOc1ncccc1C(=O)OCC(=O)Nc1ccc2c(c1)OCO2.
What is the InChIKey of [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-ethoxypyridine-3-carboxylate?
The InChIKey is IDHCSLQENWQYGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O6/c1-2-22-16-12(4-3-7-18-16)17(21)23-9-15(20)19-11-5-6-13-14(8-11)25-10-24-13/h3-8H,2,9-10H2,1H3,(H,19,20).
What are the key properties of [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-ethoxypyridine-3-carboxylate?
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-ethoxypyridine-3-carboxylate has a molecular weight of 344.32 g/mol, XLogP of 2.00, 6 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-ylamino)-2-oxoethyl] 2-ethoxypyridine-3-carboxylate is sourced from PubChem (CID 2338127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).