2-(1,3-benzodioxol-5-yloxy)-1-[3-(pyridazin-3-ylamino)azetidin-1-yl]propan-1-one

C17H18N4O4 — CID 126855196

IUPAC2-(1,3-benzodioxol-5-yloxy)-1-[3-(pyridazin-3-ylamino)azetidin-1-yl]propan-1-one
SMILESCC(Oc1ccc2c(c1)OCO2)C(=O)N1CC(Nc2cccnn2)C1
InChIInChI=1S/C17H18N4O4/c1-11(25-13-4-5-14-15(7-13)24-10-23-14)17(22)21-8-12(9-21)19-16-3-2-6-18-20-16/h2-7,11-12H,8-10H2,1H3,(H,19,20)
InChIKeyUXTBYGNUTUNLLK-UHFFFAOYSA-N
MW342.36 g/mol
LogP1.30
Rot. Bonds5

About 2-(1,3-benzodioxol-5-yloxy)-1-[3-(pyridazin-3-ylamino)azetidin-1-yl]propan-1-one

2-(1,3-benzodioxol-5-yloxy)-1-[3-(pyridazin-3-ylamino)azetidin-1-yl]propan-1-one (PubChem CID 126855196) has the molecular formula C17H18N4O4 and a molecular weight of 342.36 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yloxy)-1-[3-(pyridazin-3-ylamino)azetidin-1-yl]propan-1-one.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yloxy)-1-[3-(pyridazin-3-ylamino)azetidin-1-yl]propan-1-one
PubChem CID126855196
Molecular FormulaC17H18N4O4
Molecular Weight342.36 g/mol
Exact Mass342.13
IUPAC Name2-(1,3-benzodioxol-5-yloxy)-1-[3-(pyridazin-3-ylamino)azetidin-1-yl]propan-1-one
SMILESCC(Oc1ccc2c(c1)OCO2)C(=O)N1CC(Nc2cccnn2)C1
InChIInChI=1S/C17H18N4O4/c1-11(25-13-4-5-14-15(7-13)24-10-23-14)17(22)21-8-12(9-21)19-16-3-2-6-18-20-16/h2-7,11-12H,8-10H2,1H3,(H,19,20)
InChIKeyUXTBYGNUTUNLLK-UHFFFAOYSA-N
XLogP1.30
TPSA85.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.36
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(2S)-2-(1,3-benzodioxol-5-yloxy)-1-(4-methylpiperidin-1-yl)propan-1-one
CID 39854933
1-[3-(pyridazin-3-ylamino)azetidin-1-yl]ethanone
CID 144655820
2-(1,3-benzodioxol-5-yloxy)-1-(4-ethylpiperazin-1-yl)propan-1-one
CID 45147871
7-[(2S)-2-(1,3-benzodioxol-5-yloxy)propanoyl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-3-carboxamide
CID 95230943
2-(1,3-benzodioxol-5-yloxy)-1-(4-pyrazin-2-ylpiperazin-1-yl)propan-1-one
CID 86287320
methyl 2-(1,3-benzodioxol-5-yloxy)propanoate
CID 4507465
(3S)-3-(1,3-benzodioxol-5-yloxy)butan-2-one
CID 6934005
(2S)-2-(1,3-benzodioxol-5-yloxy)-N-[(2S)-3-methyl-1-(triazol-2-yl)butan-2-yl]propanamide
CID 124725225
2-(1,3-benzodioxol-5-yloxy)-N-cyclohexylpropanamide
CID 45147830
(2S)-2-(1,3-benzodioxol-5-yloxy)-1-[(3R)-3-[(3-methylphenoxy)methyl]piperidin-1-yl]propan-1-one
CID 51586614
2-(1,3-benzodioxol-5-yloxy)-1-[3-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)oxy]azetidin-1-yl]propan-1-one
CID 126855344
1,3-benzodioxol-5-yl (2R)-2-phenoxypropanoate
CID 8766447

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yloxy)-1-[3-(pyridazin-3-ylamino)azetidin-1-yl]propan-1-one?
The IUPAC name of 2-(1,3-benzodioxol-5-yloxy)-1-[3-(pyridazin-3-ylamino)azetidin-1-yl]propan-1-one (CID 126855196) is 2-(1,3-benzodioxol-5-yloxy)-1-[3-(pyridazin-3-ylamino)azetidin-1-yl]propan-1-one.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yloxy)-1-[3-(pyridazin-3-ylamino)azetidin-1-yl]propan-1-one?
The canonical SMILES for 2-(1,3-benzodioxol-5-yloxy)-1-[3-(pyridazin-3-ylamino)azetidin-1-yl]propan-1-one is CC(Oc1ccc2c(c1)OCO2)C(=O)N1CC(Nc2cccnn2)C1.
What is the InChIKey of 2-(1,3-benzodioxol-5-yloxy)-1-[3-(pyridazin-3-ylamino)azetidin-1-yl]propan-1-one?
The InChIKey is UXTBYGNUTUNLLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O4/c1-11(25-13-4-5-14-15(7-13)24-10-23-14)17(22)21-8-12(9-21)19-16-3-2-6-18-20-16/h2-7,11-12H,8-10H2,1H3,(H,19,20).
What are the key properties of 2-(1,3-benzodioxol-5-yloxy)-1-[3-(pyridazin-3-ylamino)azetidin-1-yl]propan-1-one?
2-(1,3-benzodioxol-5-yloxy)-1-[3-(pyridazin-3-ylamino)azetidin-1-yl]propan-1-one has a molecular weight of 342.36 g/mol, XLogP of 1.30, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yloxy)-1-[3-(pyridazin-3-ylamino)azetidin-1-yl]propan-1-one is sourced from PubChem (CID 126855196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).