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

C22H21N3O5 — CID 7664012

IUPAC2-[3-(1,3-benzodioxol-5-yl)-6-oxopyridazin-1-yl]-N-[2-(2-methoxyphenyl)ethyl]acetamide
SMILESCOc1ccccc1CCNC(=O)Cn1nc(-c2ccc3c(c2)OCO3)ccc1=O
InChIInChI=1S/C22H21N3O5/c1-28-18-5-3-2-4-15(18)10-11-23-21(26)13-25-22(27)9-7-17(24-25)16-6-8-19-20(12-16)30-14-29-19/h2-9,12H,10-11,13-14H2,1H3,(H,23,26)
InChIKeyGXUNLZNDKXGIPO-UHFFFAOYSA-N
MW407.43 g/mol
LogP2.01
Rot. Bonds7

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

2-[3-(1,3-benzodioxol-5-yl)-6-oxopyridazin-1-yl]-N-[2-(2-methoxyphenyl)ethyl]acetamide (PubChem CID 7664012) has the molecular formula C22H21N3O5 and a molecular weight of 407.43 g/mol. Its IUPAC name is 2-[3-(1,3-benzodioxol-5-yl)-6-oxopyridazin-1-yl]-N-[2-(2-methoxyphenyl)ethyl]acetamide.

Molecular Properties

Compound Name2-[3-(1,3-benzodioxol-5-yl)-6-oxopyridazin-1-yl]-N-[2-(2-methoxyphenyl)ethyl]acetamide
PubChem CID7664012
Molecular FormulaC22H21N3O5
Molecular Weight407.43 g/mol
Exact Mass407.15
IUPAC Name2-[3-(1,3-benzodioxol-5-yl)-6-oxopyridazin-1-yl]-N-[2-(2-methoxyphenyl)ethyl]acetamide
SMILESCOc1ccccc1CCNC(=O)Cn1nc(-c2ccc3c(c2)OCO3)ccc1=O
InChIInChI=1S/C22H21N3O5/c1-28-18-5-3-2-4-15(18)10-11-23-21(26)13-25-22(27)9-7-17(24-25)16-6-8-19-20(12-16)30-14-29-19/h2-9,12H,10-11,13-14H2,1H3,(H,23,26)
InChIKeyGXUNLZNDKXGIPO-UHFFFAOYSA-N
XLogP2.01
TPSA91.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.43
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]sulfanyl-N-[2-(2-methoxyphenyl)ethyl]acetamide
CID 18562271
2-[3-(1,3-benzodioxol-5-yl)-6-oxopyridazin-1-yl]-N-(3-phenylpropyl)acetamide
CID 121051243
2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-oxopyridazin-1-yl]-N-(2-methoxyphenyl)acetamide
CID 3224491
N-(1,3-benzodioxol-5-ylmethyl)-2-[3-(2-methoxyphenyl)-6-oxopyridazin-1-yl]acetamide
CID 645271
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-[2-(6-oxopyridazin-1-yl)ethyl]acetamide
CID 121051226
2-[3-(1,3-benzodioxol-5-yl)-6-oxopyridazin-1-yl]-N-[2-(4-ethoxyphenoxy)ethyl]acetamide
CID 121051229
2-[3-(1,3-benzodioxol-5-yl)-6-oxopyridazin-1-yl]-N-(pyridin-2-ylmethyl)acetamide
CID 121051180
2-[3-(1,3-benzodioxol-5-yl)-6-oxopyridazin-1-yl]-N-[2-methoxy-5-(trifluoromethyl)phenyl]acetamide
CID 41376463
2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-oxopyridazin-1-yl]-N-(2-ethylphenyl)acetamide
CID 23612570
6-(1,3-benzodioxol-5-yl)-2-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]pyridazin-3-one
CID 121051227
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(6-oxo-3-phenylpyridazin-1-yl)acetamide
CID 6620516

Frequently Asked Questions

What is the IUPAC name of 2-[3-(1,3-benzodioxol-5-yl)-6-oxopyridazin-1-yl]-N-[2-(2-methoxyphenyl)ethyl]acetamide?
The IUPAC name of 2-[3-(1,3-benzodioxol-5-yl)-6-oxopyridazin-1-yl]-N-[2-(2-methoxyphenyl)ethyl]acetamide (CID 7664012) is 2-[3-(1,3-benzodioxol-5-yl)-6-oxopyridazin-1-yl]-N-[2-(2-methoxyphenyl)ethyl]acetamide.
What is the SMILES notation for 2-[3-(1,3-benzodioxol-5-yl)-6-oxopyridazin-1-yl]-N-[2-(2-methoxyphenyl)ethyl]acetamide?
The canonical SMILES for 2-[3-(1,3-benzodioxol-5-yl)-6-oxopyridazin-1-yl]-N-[2-(2-methoxyphenyl)ethyl]acetamide is COc1ccccc1CCNC(=O)Cn1nc(-c2ccc3c(c2)OCO3)ccc1=O.
What is the InChIKey of 2-[3-(1,3-benzodioxol-5-yl)-6-oxopyridazin-1-yl]-N-[2-(2-methoxyphenyl)ethyl]acetamide?
The InChIKey is GXUNLZNDKXGIPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O5/c1-28-18-5-3-2-4-15(18)10-11-23-21(26)13-25-22(27)9-7-17(24-25)16-6-8-19-20(12-16)30-14-29-19/h2-9,12H,10-11,13-14H2,1H3,(H,23,26).
What are the key properties of 2-[3-(1,3-benzodioxol-5-yl)-6-oxopyridazin-1-yl]-N-[2-(2-methoxyphenyl)ethyl]acetamide?
2-[3-(1,3-benzodioxol-5-yl)-6-oxopyridazin-1-yl]-N-[2-(2-methoxyphenyl)ethyl]acetamide has a molecular weight of 407.43 g/mol, XLogP of 2.01, 7 rotatable bonds, 1 hydrogen bond donors, and 7 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-(2-methoxyphenyl)ethyl]acetamide is sourced from PubChem (CID 7664012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).