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

C21H28N4O3 — CID 118591317

IUPAC3-ethoxy-3-[2-[1-(6-methylpyridazin-3-yl)piperidin-4-yl]ethoxy]-2H-1,2-benzoxazole
SMILESCCOC1(OCCC2CCN(c3ccc(C)nn3)CC2)NOc2ccccc21
InChIInChI=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
InChIKeyGWUUGCWSJSGMKJ-UHFFFAOYSA-N
MW384.48 g/mol
LogP3.15
Rot. Bonds7

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 Name3-ethoxy-3-[2-[1-(6-methylpyridazin-3-yl)piperidin-4-yl]ethoxy]-2H-1,2-benzoxazole
PubChem CID118591317
Molecular FormulaC21H28N4O3
Molecular Weight384.48 g/mol
Exact Mass384.22
IUPAC Name3-ethoxy-3-[2-[1-(6-methylpyridazin-3-yl)piperidin-4-yl]ethoxy]-2H-1,2-benzoxazole
SMILESCCOC1(OCCC2CCN(c3ccc(C)nn3)CC2)NOc2ccccc21
InChIInChI=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
InChIKeyGWUUGCWSJSGMKJ-UHFFFAOYSA-N
XLogP3.15
TPSA68.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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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).