2-[3-(1,3-benzodioxol-5-yl)-6-oxopyridazin-1-yl]-N-[2-(4-ethoxyphenoxy)ethyl]acetamide

C23H23N3O6 — CID 121051229

IUPAC2-[3-(1,3-benzodioxol-5-yl)-6-oxopyridazin-1-yl]-N-[2-(4-ethoxyphenoxy)ethyl]acetamide
SMILESCCOc1ccc(OCCNC(=O)Cn2nc(-c3ccc4c(c3)OCO4)ccc2=O)cc1
InChIInChI=1S/C23H23N3O6/c1-2-29-17-4-6-18(7-5-17)30-12-11-24-22(27)14-26-23(28)10-8-19(25-26)16-3-9-20-21(13-16)32-15-31-20/h3-10,13H,2,11-12,14-15H2,1H3,(H,24,27)
InChIKeyMKPBHWYCTKMDBG-UHFFFAOYSA-N
MW437.45 g/mol
LogP2.23
Rot. Bonds9

About 2-[3-(1,3-benzodioxol-5-yl)-6-oxopyridazin-1-yl]-N-[2-(4-ethoxyphenoxy)ethyl]acetamide

2-[3-(1,3-benzodioxol-5-yl)-6-oxopyridazin-1-yl]-N-[2-(4-ethoxyphenoxy)ethyl]acetamide (PubChem CID 121051229) has the molecular formula C23H23N3O6 and a molecular weight of 437.45 g/mol. Its IUPAC name is 2-[3-(1,3-benzodioxol-5-yl)-6-oxopyridazin-1-yl]-N-[2-(4-ethoxyphenoxy)ethyl]acetamide.

Molecular Properties

Compound Name2-[3-(1,3-benzodioxol-5-yl)-6-oxopyridazin-1-yl]-N-[2-(4-ethoxyphenoxy)ethyl]acetamide
PubChem CID121051229
Molecular FormulaC23H23N3O6
Molecular Weight437.45 g/mol
Exact Mass437.16
IUPAC Name2-[3-(1,3-benzodioxol-5-yl)-6-oxopyridazin-1-yl]-N-[2-(4-ethoxyphenoxy)ethyl]acetamide
SMILESCCOc1ccc(OCCNC(=O)Cn2nc(-c3ccc4c(c3)OCO4)ccc2=O)cc1
InChIInChI=1S/C23H23N3O6/c1-2-29-17-4-6-18(7-5-17)30-12-11-24-22(27)14-26-23(28)10-8-19(25-26)16-3-9-20-21(13-16)32-15-31-20/h3-10,13H,2,11-12,14-15H2,1H3,(H,24,27)
InChIKeyMKPBHWYCTKMDBG-UHFFFAOYSA-N
XLogP2.23
TPSA100.91 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.45
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[2-(4-ethoxyphenoxy)ethyl]-2-(6-oxo-3-pyridin-3-ylpyridazin-1-yl)acetamide
CID 121052481
2-[3-(1,3-benzodioxol-5-yl)-6-oxopyridazin-1-yl]-N-[2-(2-methoxyphenyl)ethyl]acetamide
CID 7664012
methyl 2-[3-(1,3-benzodioxol-5-yl)-6-oxopyridazin-1-yl]acetate
CID 7663589
2-[3-(1,3-benzodioxol-5-yl)-6-oxopyridazin-1-yl]-N-(3-phenylpropyl)acetamide
CID 121051243
2-[3-(1,3-benzodioxol-5-yl)-6-oxopyridazin-1-yl]-N-[2-(6-oxopyridazin-1-yl)ethyl]acetamide
CID 121051226
2-[3-(3,4-dimethoxyphenyl)-6-oxopyridazin-1-yl]-N-[2-(4-methoxyphenoxy)ethyl]acetamide
CID 121050192
N-[2-(4-methoxyphenoxy)ethyl]-2-[3-(4-methylphenyl)-6-oxopyridazin-1-yl]acetamide
CID 121050625
2-[3-(1,3-benzodioxol-5-yl)-6-oxopyridazin-1-yl]-N-(pyridin-2-ylmethyl)acetamide
CID 121051180
2-[3-(4-ethoxyphenyl)-6-oxopyridazin-1-yl]-N-[2-(6-oxo-3-phenylpyridazin-1-yl)ethyl]acetamide
CID 121050519
N-[2-[3-(4-ethoxyphenyl)-6-oxopyridazin-1-yl]ethyl]-2-[3-(3-methoxyphenyl)-6-oxopyridazin-1-yl]acetamide
CID 121051815
2-[[2-[3-(4-ethoxyphenyl)-6-oxopyridazin-1-yl]acetyl]amino]acetamide
CID 121050563
N-(3,3-diphenylpropyl)-2-[3-(4-ethoxyphenyl)-6-oxopyridazin-1-yl]acetamide
CID 121050455

Frequently Asked Questions

What is the IUPAC name of 2-[3-(1,3-benzodioxol-5-yl)-6-oxopyridazin-1-yl]-N-[2-(4-ethoxyphenoxy)ethyl]acetamide?
The IUPAC name of 2-[3-(1,3-benzodioxol-5-yl)-6-oxopyridazin-1-yl]-N-[2-(4-ethoxyphenoxy)ethyl]acetamide (CID 121051229) is 2-[3-(1,3-benzodioxol-5-yl)-6-oxopyridazin-1-yl]-N-[2-(4-ethoxyphenoxy)ethyl]acetamide.
What is the SMILES notation for 2-[3-(1,3-benzodioxol-5-yl)-6-oxopyridazin-1-yl]-N-[2-(4-ethoxyphenoxy)ethyl]acetamide?
The canonical SMILES for 2-[3-(1,3-benzodioxol-5-yl)-6-oxopyridazin-1-yl]-N-[2-(4-ethoxyphenoxy)ethyl]acetamide is CCOc1ccc(OCCNC(=O)Cn2nc(-c3ccc4c(c3)OCO4)ccc2=O)cc1.
What is the InChIKey of 2-[3-(1,3-benzodioxol-5-yl)-6-oxopyridazin-1-yl]-N-[2-(4-ethoxyphenoxy)ethyl]acetamide?
The InChIKey is MKPBHWYCTKMDBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O6/c1-2-29-17-4-6-18(7-5-17)30-12-11-24-22(27)14-26-23(28)10-8-19(25-26)16-3-9-20-21(13-16)32-15-31-20/h3-10,13H,2,11-12,14-15H2,1H3,(H,24,27).
What are the key properties of 2-[3-(1,3-benzodioxol-5-yl)-6-oxopyridazin-1-yl]-N-[2-(4-ethoxyphenoxy)ethyl]acetamide?
2-[3-(1,3-benzodioxol-5-yl)-6-oxopyridazin-1-yl]-N-[2-(4-ethoxyphenoxy)ethyl]acetamide has a molecular weight of 437.45 g/mol, XLogP of 2.23, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1,3-benzodioxol-5-yl)-6-oxopyridazin-1-yl]-N-[2-(4-ethoxyphenoxy)ethyl]acetamide is sourced from PubChem (CID 121051229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).