[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 2-ethoxypyridine-3-carboxylate

C18H18N2O6 — CID 2497680

IUPAC[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 2-ethoxypyridine-3-carboxylate
SMILESCCOc1ncccc1C(=O)OCC(=O)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C18H18N2O6/c1-2-23-17-13(4-3-7-19-17)18(22)26-11-16(21)20-12-5-6-14-15(10-12)25-9-8-24-14/h3-7,10H,2,8-9,11H2,1H3,(H,20,21)
InChIKeyDCCWAOIJUKMUKR-UHFFFAOYSA-N
MW358.35 g/mol
LogP2.05
Rot. Bonds6

About [2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 2-ethoxypyridine-3-carboxylate

[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 2-ethoxypyridine-3-carboxylate (PubChem CID 2497680) has the molecular formula C18H18N2O6 and a molecular weight of 358.35 g/mol. Its IUPAC name is [2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 2-ethoxypyridine-3-carboxylate.

Molecular Properties

Compound Name[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 2-ethoxypyridine-3-carboxylate
PubChem CID2497680
Molecular FormulaC18H18N2O6
Molecular Weight358.35 g/mol
Exact Mass358.12
IUPAC Name[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 2-ethoxypyridine-3-carboxylate
SMILESCCOc1ncccc1C(=O)OCC(=O)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C18H18N2O6/c1-2-23-17-13(4-3-7-19-17)18(22)26-11-16(21)20-12-5-6-14-15(10-12)25-9-8-24-14/h3-7,10H,2,8-9,11H2,1H3,(H,20,21)
InChIKeyDCCWAOIJUKMUKR-UHFFFAOYSA-N
XLogP2.05
TPSA95.98 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.35
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 2-ethoxypyridine-3-carboxylate with MolForge

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Related Compounds

2-butoxy-N-(2-(4-((2,3-dihydrobenzo[b][1,4]dioxin-2-yl)methyl)-1,4-diazepan-1-yl)ethyl)nicotinamide
CID 44579229
[2-(Benzylamino)-2-oxoethyl] 2-ethoxypyridine-3-carboxylate
CID 2346507
[2-(1,3-Benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-ethoxypyridine-3-carboxylate
CID 2433163
N-(1,3-benzodioxol-5-yl)-2-ethoxypyridine-3-carboxamide
CID 2471206
2-(4-chlorophenoxy)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)nicotinamide
CID 2815400
[2-(2,3-Dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 1-methylpyrrole-2-carboxylate
CID 3591390
[1-(1,3-Benzodioxol-5-ylamino)-1-oxopropan-2-yl] pyridine-3-carboxylate
CID 3975717
[1-(4-Ethylanilino)-1-oxopropan-2-yl] 2-ethoxypyridine-3-carboxylate
CID 4215262
N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-ethoxypyridine-3-carboxamide
CID 4877065
[1-(4-Morpholin-4-ylanilino)-1-oxopropan-2-yl] 2-ethoxypyridine-3-carboxylate
CID 5035879
Nicotinic acid (4-ethoxy-phenylcarbamoyl)-methyl ester
CID 649387
N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyridine-4-carboxamide
CID 719330

Frequently Asked Questions

What is the IUPAC name of [2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 2-ethoxypyridine-3-carboxylate?
The IUPAC name of [2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 2-ethoxypyridine-3-carboxylate (CID 2497680) is [2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 2-ethoxypyridine-3-carboxylate.
What is the SMILES notation for [2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 2-ethoxypyridine-3-carboxylate?
The canonical SMILES for [2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 2-ethoxypyridine-3-carboxylate is CCOc1ncccc1C(=O)OCC(=O)Nc1ccc2c(c1)OCCO2.
What is the InChIKey of [2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 2-ethoxypyridine-3-carboxylate?
The InChIKey is DCCWAOIJUKMUKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O6/c1-2-23-17-13(4-3-7-19-17)18(22)26-11-16(21)20-12-5-6-14-15(10-12)25-9-8-24-14/h3-7,10H,2,8-9,11H2,1H3,(H,20,21).
What are the key properties of [2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 2-ethoxypyridine-3-carboxylate?
[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 2-ethoxypyridine-3-carboxylate has a molecular weight of 358.35 g/mol, XLogP of 2.05, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 2-ethoxypyridine-3-carboxylate is sourced from PubChem (CID 2497680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).