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

C21H19N3O5 — CID 645271

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-[3-(2-methoxyphenyl)-6-oxopyridazin-1-yl]acetamide
SMILESCOc1ccccc1-c1ccc(=O)n(CC(=O)NCc2ccc3c(c2)OCO3)n1
InChIInChI=1S/C21H19N3O5/c1-27-17-5-3-2-4-15(17)16-7-9-21(26)24(23-16)12-20(25)22-11-14-6-8-18-19(10-14)29-13-28-18/h2-10H,11-13H2,1H3,(H,22,25)
InChIKeyGMMMAWLZDJRSBH-UHFFFAOYSA-N
MW393.40 g/mol
LogP1.96
Rot. Bonds6

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

N-(1,3-benzodioxol-5-ylmethyl)-2-[3-(2-methoxyphenyl)-6-oxopyridazin-1-yl]acetamide (PubChem CID 645271) has the molecular formula C21H19N3O5 and a molecular weight of 393.40 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-[3-(2-methoxyphenyl)-6-oxopyridazin-1-yl]acetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-[3-(2-methoxyphenyl)-6-oxopyridazin-1-yl]acetamide
PubChem CID645271
Molecular FormulaC21H19N3O5
Molecular Weight393.40 g/mol
Exact Mass393.13
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-[3-(2-methoxyphenyl)-6-oxopyridazin-1-yl]acetamide
SMILESCOc1ccccc1-c1ccc(=O)n(CC(=O)NCc2ccc3c(c2)OCO3)n1
InChIInChI=1S/C21H19N3O5/c1-27-17-5-3-2-4-15(17)16-7-9-21(26)24(23-16)12-20(25)22-11-14-6-8-18-19(10-14)29-13-28-18/h2-10H,11-13H2,1H3,(H,22,25)
InChIKeyGMMMAWLZDJRSBH-UHFFFAOYSA-N
XLogP1.96
TPSA91.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.40
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[3-(1,3-benzodioxol-5-yl)-6-oxopyridazin-1-yl]-N-[2-(2-methoxyphenyl)ethyl]acetamide
CID 7664012
N-(1,3-benzodioxol-5-ylmethyl)-3-(6-oxo-3-phenylpyridazin-1-yl)propanamide
CID 5156989
N-(1,3-benzodioxol-5-ylmethyl)-N'-(2-methoxyphenyl)propanediamide
CID 108947229
N-(1,3-benzodioxol-5-ylmethyl)-3-(2-methoxyphenoxy)propanamide
CID 2081460
N-[(3-methoxyphenyl)methyl]-2-(3-naphthalen-1-yl-6-oxopyridazin-1-yl)acetamide
CID 7664920
1-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-N-(3,4-dimethylphenyl)-6-oxopyridazine-3-carboxamide
CID 41248071
2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-oxopyridazin-1-yl]-N-(2-methoxyphenyl)acetamide
CID 3224491
N-(3,5-dimethylphenyl)-2-[3-(2-methoxyphenyl)-6-oxopyridazin-1-yl]acetamide
CID 7662639
N-(1,3-benzodioxol-5-ylmethyl)-2-[[2-(2-methoxyphenoxy)acetyl]amino]acetamide
CID 112992842
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2,6-dimethoxybenzoate
CID 2431122
2-[3-(1,3-benzodioxol-5-yl)-6-oxopyridazin-1-yl]-N-(pyridin-2-ylmethyl)acetamide
CID 121051180
N-(3-methoxyphenyl)-2-[3-(2-methoxyphenyl)-6-oxopyridazin-1-yl]acetamide
CID 7662660

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[3-(2-methoxyphenyl)-6-oxopyridazin-1-yl]acetamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[3-(2-methoxyphenyl)-6-oxopyridazin-1-yl]acetamide (CID 645271) is N-(1,3-benzodioxol-5-ylmethyl)-2-[3-(2-methoxyphenyl)-6-oxopyridazin-1-yl]acetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-[3-(2-methoxyphenyl)-6-oxopyridazin-1-yl]acetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-[3-(2-methoxyphenyl)-6-oxopyridazin-1-yl]acetamide is COc1ccccc1-c1ccc(=O)n(CC(=O)NCc2ccc3c(c2)OCO3)n1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-[3-(2-methoxyphenyl)-6-oxopyridazin-1-yl]acetamide?
The InChIKey is GMMMAWLZDJRSBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O5/c1-27-17-5-3-2-4-15(17)16-7-9-21(26)24(23-16)12-20(25)22-11-14-6-8-18-19(10-14)29-13-28-18/h2-10H,11-13H2,1H3,(H,22,25).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-[3-(2-methoxyphenyl)-6-oxopyridazin-1-yl]acetamide?
N-(1,3-benzodioxol-5-ylmethyl)-2-[3-(2-methoxyphenyl)-6-oxopyridazin-1-yl]acetamide has a molecular weight of 393.40 g/mol, XLogP of 1.96, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-2-[3-(2-methoxyphenyl)-6-oxopyridazin-1-yl]acetamide is sourced from PubChem (CID 645271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).