N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-[4-(dimethylamino)-6-oxopyridazin-1-yl]-N-methylacetamide

C18H22N4O4 — CID 97269960

IUPACN-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-[4-(dimethylamino)-6-oxopyridazin-1-yl]-N-methylacetamide
SMILESCN(C[C@@H]1COc2ccccc2O1)C(=O)Cn1ncc(N(C)C)cc1=O
InChIInChI=1S/C18H22N4O4/c1-20(2)13-8-17(23)22(19-9-13)11-18(24)21(3)10-14-12-25-15-6-4-5-7-16(15)26-14/h4-9,14H,10-12H2,1-3H3/t14-/m1/s1
InChIKeyYILRWXOJCYOEDV-CQSZACIVSA-N
MW358.40 g/mol
LogP0.61
Rot. Bonds5

About N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-[4-(dimethylamino)-6-oxopyridazin-1-yl]-N-methylacetamide

N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-[4-(dimethylamino)-6-oxopyridazin-1-yl]-N-methylacetamide (PubChem CID 97269960) has the molecular formula C18H22N4O4 and a molecular weight of 358.40 g/mol. Its IUPAC name is N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-[4-(dimethylamino)-6-oxopyridazin-1-yl]-N-methylacetamide.

Molecular Properties

Compound NameN-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-[4-(dimethylamino)-6-oxopyridazin-1-yl]-N-methylacetamide
PubChem CID97269960
Molecular FormulaC18H22N4O4
Molecular Weight358.40 g/mol
Exact Mass358.16
IUPAC NameN-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-[4-(dimethylamino)-6-oxopyridazin-1-yl]-N-methylacetamide
SMILESCN(C[C@@H]1COc2ccccc2O1)C(=O)Cn1ncc(N(C)C)cc1=O
InChIInChI=1S/C18H22N4O4/c1-20(2)13-8-17(23)22(19-9-13)11-18(24)21(3)10-14-12-25-15-6-4-5-7-16(15)26-14/h4-9,14H,10-12H2,1-3H3/t14-/m1/s1
InChIKeyYILRWXOJCYOEDV-CQSZACIVSA-N
XLogP0.61
TPSA76.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.40
LogP ≤ 50.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-2-pyrazol-1-ylacetamide
CID 94017188
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(3,6-dioxo-1,2-dihydropyridazin-4-yl)-N-methylacetamide
CID 99994544
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-2-thiomorpholin-4-ylacetamide
CID 94028349
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-[(4R)-2,5-dioxo-4-propan-2-ylimidazolidin-1-yl]-N-methylacetamide
CID 51934843
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-2-[(4R)-4-methyl-2,5-dioxo-3-phenylimidazolidin-1-yl]acetamide
CID 30472651
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-2-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]acetamide
CID 30657093
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(6-methoxy-1-benzofuran-3-yl)-N-methylacetamide
CID 2532585
2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methylacetamide
CID 31985247
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-2-[4-[(2-methylphenyl)methyl]piperazin-1-yl]acetamide
CID 8596148
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-4-pyrazol-1-ylbutanamide
CID 94821663
3-amino-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N,3-dimethylbutanamide
CID 64679217
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-methylacetamide
CID 40730819

Frequently Asked Questions

What is the IUPAC name of N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-[4-(dimethylamino)-6-oxopyridazin-1-yl]-N-methylacetamide?
The IUPAC name of N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-[4-(dimethylamino)-6-oxopyridazin-1-yl]-N-methylacetamide (CID 97269960) is N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-[4-(dimethylamino)-6-oxopyridazin-1-yl]-N-methylacetamide.
What is the SMILES notation for N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-[4-(dimethylamino)-6-oxopyridazin-1-yl]-N-methylacetamide?
The canonical SMILES for N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-[4-(dimethylamino)-6-oxopyridazin-1-yl]-N-methylacetamide is CN(C[C@@H]1COc2ccccc2O1)C(=O)Cn1ncc(N(C)C)cc1=O.
What is the InChIKey of N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-[4-(dimethylamino)-6-oxopyridazin-1-yl]-N-methylacetamide?
The InChIKey is YILRWXOJCYOEDV-CQSZACIVSA-N. The full InChI is InChI=1S/C18H22N4O4/c1-20(2)13-8-17(23)22(19-9-13)11-18(24)21(3)10-14-12-25-15-6-4-5-7-16(15)26-14/h4-9,14H,10-12H2,1-3H3/t14-/m1/s1.
What are the key properties of N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-[4-(dimethylamino)-6-oxopyridazin-1-yl]-N-methylacetamide?
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-[4-(dimethylamino)-6-oxopyridazin-1-yl]-N-methylacetamide has a molecular weight of 358.40 g/mol, XLogP of 0.61, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-[4-(dimethylamino)-6-oxopyridazin-1-yl]-N-methylacetamide is sourced from PubChem (CID 97269960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).