3-ethoxy-3-[2-[1-(6-methylpyridazin-3-yl)piperidin-4-yl]ethoxy]-2H-1,2-benzoxazole

C₂₁H₂₈N₄O₃ — CID 118591317

About 3-ethoxy-3-[2-[1-(6-methylpyridazin-3-yl)piperidin-4-yl]ethoxy]-2H-1,2-benzoxazole

3-ethoxy-3-[2-[1-(6-methylpyridazin-3-yl)piperidin-4-yl]ethoxy]-2H-1,2-benzoxazole (PubChem CID 118591317) has the molecular formula C₂₁H₂₈N₄O₃ and a molecular weight of 384.48 g/mol. Its IUPAC name is 3-ethoxy-3-[2-[1-(6-methylpyridazin-3-yl)piperidin-4-yl]ethoxy]-2H-1,2-benzoxazole.

Molecular Properties

• Compound Name: 3-ethoxy-3-[2-[1-(6-methylpyridazin-3-yl)piperidin-4-yl]ethoxy]-2H-1,2-benzoxazole
• PubChem CID: 118591317
• Molecular Formula: C₂₁H₂₈N₄O₃
• Molecular Weight: 384.48 g/mol
• Exact Mass: 384.22
• IUPAC Name: 3-ethoxy-3-[2-[1-(6-methylpyridazin-3-yl)piperidin-4-yl]ethoxy]-2H-1,2-benzoxazole
• SMILES: CCOC1(OCCC2CCN(c3ccc(C)nn3)CC2)NOc2ccccc21
• InChI: InChI=1S/C21H28N4O3/c1-3-26-21(18-6-4-5-7-19(18)28-24-21)27-15-12-17-10-13-25(14-11-17)20-9-8-16(2)22-23-20/h4-9,17,24H,3,10-15H2,1-2H3
• InChIKey: GWUUGCWSJSGMKJ-UHFFFAOYSA-N
• XLogP: 3.15
• TPSA: 68.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	384.48
LogP ≤ 5	3.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-3-[2-[1-(6-methylpyridazin-3-yl)piperidin-4-yl]ethoxy]-2H-1,2-benzoxazole?

The IUPAC name of 3-ethoxy-3-[2-[1-(6-methylpyridazin-3-yl)piperidin-4-yl]ethoxy]-2H-1,2-benzoxazole (CID 118591317) is 3-ethoxy-3-[2-[1-(6-methylpyridazin-3-yl)piperidin-4-yl]ethoxy]-2H-1,2-benzoxazole.

What is the SMILES notation for 3-ethoxy-3-[2-[1-(6-methylpyridazin-3-yl)piperidin-4-yl]ethoxy]-2H-1,2-benzoxazole?

The canonical SMILES for 3-ethoxy-3-[2-[1-(6-methylpyridazin-3-yl)piperidin-4-yl]ethoxy]-2H-1,2-benzoxazole is CCOC1(OCCC2CCN(c3ccc(C)nn3)CC2)NOc2ccccc21.

What is the InChIKey of 3-ethoxy-3-[2-[1-(6-methylpyridazin-3-yl)piperidin-4-yl]ethoxy]-2H-1,2-benzoxazole?

The InChIKey is GWUUGCWSJSGMKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O3/c1-3-26-21(18-6-4-5-7-19(18)28-24-21)27-15-12-17-10-13-25(14-11-17)20-9-8-16(2)22-23-20/h4-9,17,24H,3,10-15H2,1-2H3.

What are the key properties of 3-ethoxy-3-[2-[1-(6-methylpyridazin-3-yl)piperidin-4-yl]ethoxy]-2H-1,2-benzoxazole?

3-ethoxy-3-[2-[1-(6-methylpyridazin-3-yl)piperidin-4-yl]ethoxy]-2H-1,2-benzoxazole has a molecular weight of 384.48 g/mol, XLogP of 3.15, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-ethoxy-3-[2-[1-(6-methylpyridazin-3-yl)piperidin-4-yl]ethoxy]-2H-1,2-benzoxazole is sourced from PubChem (CID 118591317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 118591317 — identifiers, structure, computed properties (public domain)

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