2-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)amino]-N-(4,5-dimethyl-1-oxo-2H-furo[3,4-d]pyridazin-7-yl)acetamide

C20H22N4O5 — CID 42920142

IUPAC2-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)amino]-N-(4,5-dimethyl-1-oxo-2H-furo[3,4-d]pyridazin-7-yl)acetamide
SMILESCc1n[nH]c(=O)c2c(NC(=O)CN(C)CC3COc4ccccc4O3)oc(C)c12
InChIInChI=1S/C20H22N4O5/c1-11-17-12(2)28-20(18(17)19(26)23-22-11)21-16(25)9-24(3)8-13-10-27-14-6-4-5-7-15(14)29-13/h4-7,13H,8-10H2,1-3H3,(H,21,25)(H,23,26)
InChIKeyAYZPLSFPGIWWFZ-UHFFFAOYSA-N
MW398.42 g/mol
LogP1.84
Rot. Bonds5

About 2-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)amino]-N-(4,5-dimethyl-1-oxo-2H-furo[3,4-d]pyridazin-7-yl)acetamide

2-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)amino]-N-(4,5-dimethyl-1-oxo-2H-furo[3,4-d]pyridazin-7-yl)acetamide (PubChem CID 42920142) has the molecular formula C20H22N4O5 and a molecular weight of 398.42 g/mol. Its IUPAC name is 2-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)amino]-N-(4,5-dimethyl-1-oxo-2H-furo[3,4-d]pyridazin-7-yl)acetamide.

Molecular Properties

Compound Name2-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)amino]-N-(4,5-dimethyl-1-oxo-2H-furo[3,4-d]pyridazin-7-yl)acetamide
PubChem CID42920142
Molecular FormulaC20H22N4O5
Molecular Weight398.42 g/mol
Exact Mass398.16
IUPAC Name2-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)amino]-N-(4,5-dimethyl-1-oxo-2H-furo[3,4-d]pyridazin-7-yl)acetamide
SMILESCc1n[nH]c(=O)c2c(NC(=O)CN(C)CC3COc4ccccc4O3)oc(C)c12
InChIInChI=1S/C20H22N4O5/c1-11-17-12(2)28-20(18(17)19(26)23-22-11)21-16(25)9-24(3)8-13-10-27-14-6-4-5-7-15(14)29-13/h4-7,13H,8-10H2,1-3H3,(H,21,25)(H,23,26)
InChIKeyAYZPLSFPGIWWFZ-UHFFFAOYSA-N
XLogP1.84
TPSA109.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.42
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-(4,5-dimethyl-1-oxo-2H-furo[3,4-d]pyridazin-7-yl)-2-[(3-fluorophenyl)methyl-methylamino]acetamide
CID 17460791
2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methylamino]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 41088857
2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methylamino]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 41088855
2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methylamino]-N-(3-methylphenyl)acetamide
CID 40791115
4-[[2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methylamino]acetyl]amino]-N,N-dimethylbenzamide
CID 27247292
2-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)amino]-N-(2-methyl-6-propan-2-ylphenyl)acetamide
CID 51171522
N-(5-chloro-2-fluorophenyl)-2-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)amino]acetamide
CID 46562309
2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methylamino]-N-[(1S,2R)-2-methylcyclohexyl]acetamide
CID 124738895
2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methylamino]-N-(2-methyl-5-nitrophenyl)acetamide
CID 27247904
N-[4-(difluoromethylsulfanyl)phenyl]-2-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)amino]acetamide
CID 18082951
2-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)amino]-N-[1-(3,4-dimethylphenyl)ethyl]acetamide
CID 46562310
3-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)amino]-N,N-dimethylpropanamide
CID 3064428

Frequently Asked Questions

What is the IUPAC name of 2-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)amino]-N-(4,5-dimethyl-1-oxo-2H-furo[3,4-d]pyridazin-7-yl)acetamide?
The IUPAC name of 2-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)amino]-N-(4,5-dimethyl-1-oxo-2H-furo[3,4-d]pyridazin-7-yl)acetamide (CID 42920142) is 2-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)amino]-N-(4,5-dimethyl-1-oxo-2H-furo[3,4-d]pyridazin-7-yl)acetamide.
What is the SMILES notation for 2-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)amino]-N-(4,5-dimethyl-1-oxo-2H-furo[3,4-d]pyridazin-7-yl)acetamide?
The canonical SMILES for 2-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)amino]-N-(4,5-dimethyl-1-oxo-2H-furo[3,4-d]pyridazin-7-yl)acetamide is Cc1n[nH]c(=O)c2c(NC(=O)CN(C)CC3COc4ccccc4O3)oc(C)c12.
What is the InChIKey of 2-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)amino]-N-(4,5-dimethyl-1-oxo-2H-furo[3,4-d]pyridazin-7-yl)acetamide?
The InChIKey is AYZPLSFPGIWWFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O5/c1-11-17-12(2)28-20(18(17)19(26)23-22-11)21-16(25)9-24(3)8-13-10-27-14-6-4-5-7-15(14)29-13/h4-7,13H,8-10H2,1-3H3,(H,21,25)(H,23,26).
What are the key properties of 2-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)amino]-N-(4,5-dimethyl-1-oxo-2H-furo[3,4-d]pyridazin-7-yl)acetamide?
2-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)amino]-N-(4,5-dimethyl-1-oxo-2H-furo[3,4-d]pyridazin-7-yl)acetamide has a molecular weight of 398.42 g/mol, XLogP of 1.84, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)amino]-N-(4,5-dimethyl-1-oxo-2H-furo[3,4-d]pyridazin-7-yl)acetamide is sourced from PubChem (CID 42920142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).