2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-1-[3-(pyridazin-3-ylamino)azetidin-1-yl]ethanone

C19H22N4O3 — CID 126855190

About 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-1-[3-(pyridazin-3-ylamino)azetidin-1-yl]ethanone

2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-1-[3-(pyridazin-3-ylamino)azetidin-1-yl]ethanone (PubChem CID 126855190) has the molecular formula C19H22N4O3 and a molecular weight of 354.41 g/mol. Its IUPAC name is 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-1-[3-(pyridazin-3-ylamino)azetidin-1-yl]ethanone.

Molecular Properties

• Compound Name: 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-1-[3-(pyridazin-3-ylamino)azetidin-1-yl]ethanone
• PubChem CID: 126855190
• Molecular Formula: C19H22N4O3
• Molecular Weight: 354.41 g/mol
• Exact Mass: 354.17
• IUPAC Name: 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-1-[3-(pyridazin-3-ylamino)azetidin-1-yl]ethanone
• SMILES: CC1(C)Cc2cccc(OCC(=O)N3CC(Nc4cccnn4)C3)c2O1
• InChI: InChI=1S/C19H22N4O3/c1-19(2)9-13-5-3-6-15(18(13)26-19)25-12-17(24)23-10-14(11-23)21-16-7-4-8-20-22-16/h3-8,14H,9-12H2,1-2H3,(H,21,22)
• InChIKey: SDQUKUOTMYOCAQ-UHFFFAOYSA-N
• XLogP: 1.89
• TPSA: 76.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	354.41
LogP ≤ 5	1.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-1-[3-(pyridazin-3-ylamino)azetidin-1-yl]ethanone?

The IUPAC name of 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-1-[3-(pyridazin-3-ylamino)azetidin-1-yl]ethanone (CID 126855190) is 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-1-[3-(pyridazin-3-ylamino)azetidin-1-yl]ethanone.

What is the SMILES notation for 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-1-[3-(pyridazin-3-ylamino)azetidin-1-yl]ethanone?

The canonical SMILES for 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-1-[3-(pyridazin-3-ylamino)azetidin-1-yl]ethanone is CC1(C)Cc2cccc(OCC(=O)N3CC(Nc4cccnn4)C3)c2O1.

What is the InChIKey of 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-1-[3-(pyridazin-3-ylamino)azetidin-1-yl]ethanone?

The InChIKey is SDQUKUOTMYOCAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O3/c1-19(2)9-13-5-3-6-15(18(13)26-19)25-12-17(24)23-10-14(11-23)21-16-7-4-8-20-22-16/h3-8,14H,9-12H2,1-2H3,(H,21,22).

What are the key properties of 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-1-[3-(pyridazin-3-ylamino)azetidin-1-yl]ethanone?

2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-1-[3-(pyridazin-3-ylamino)azetidin-1-yl]ethanone has a molecular weight of 354.41 g/mol, XLogP of 1.89, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-1-[3-(pyridazin-3-ylamino)azetidin-1-yl]ethanone is sourced from PubChem (CID 126855190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).