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

C21H29N4O7P — CID 67234865

IUPAC3-ethoxy-6-[2-[1-(6-methylpyridazin-3-yl)piperidin-4-yl]ethoxy]-1,2-benzoxazole;phosphoric acid
SMILESCCOc1noc2cc(OCCC3CCN(c4ccc(C)nn4)CC3)ccc12.O=P(O)(O)O
InChIInChI=1S/C21H26N4O3.H3O4P/c1-3-26-21-18-6-5-17(14-19(18)28-24-21)27-13-10-16-8-11-25(12-9-16)20-7-4-15(2)22-23-20;1-5(2,3)4/h4-7,14,16H,3,8-13H2,1-2H3;(H3,1,2,3,4)
InChIKeyFWTXMYJNGCAQOW-UHFFFAOYSA-N
MW480.46 g/mol
LogP3.08
Rot. Bonds7

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

3-ethoxy-6-[2-[1-(6-methylpyridazin-3-yl)piperidin-4-yl]ethoxy]-1,2-benzoxazole;phosphoric acid (PubChem CID 67234865) has the molecular formula C21H29N4O7P and a molecular weight of 480.46 g/mol. Its IUPAC name is 3-ethoxy-6-[2-[1-(6-methylpyridazin-3-yl)piperidin-4-yl]ethoxy]-1,2-benzoxazole;phosphoric acid.

Molecular Properties

Compound Name3-ethoxy-6-[2-[1-(6-methylpyridazin-3-yl)piperidin-4-yl]ethoxy]-1,2-benzoxazole;phosphoric acid
PubChem CID67234865
Molecular FormulaC21H29N4O7P
Molecular Weight480.46 g/mol
Exact Mass480.18
IUPAC Name3-ethoxy-6-[2-[1-(6-methylpyridazin-3-yl)piperidin-4-yl]ethoxy]-1,2-benzoxazole;phosphoric acid
SMILESCCOc1noc2cc(OCCC3CCN(c4ccc(C)nn4)CC3)ccc12.O=P(O)(O)O
InChIInChI=1S/C21H26N4O3.H3O4P/c1-3-26-21-18-6-5-17(14-19(18)28-24-21)27-13-10-16-8-11-25(12-9-16)20-7-4-15(2)22-23-20;1-5(2,3)4/h4-7,14,16H,3,8-13H2,1-2H3;(H3,1,2,3,4)
InChIKeyFWTXMYJNGCAQOW-UHFFFAOYSA-N
XLogP3.08
TPSA151.27 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.46
LogP ≤ 53.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-6-[2-[1-(6-methylpyridazin-3-yl)piperidin-4-yl]ethoxy]-1,2-benzoxazole;phosphoric acid?
The IUPAC name of 3-ethoxy-6-[2-[1-(6-methylpyridazin-3-yl)piperidin-4-yl]ethoxy]-1,2-benzoxazole;phosphoric acid (CID 67234865) is 3-ethoxy-6-[2-[1-(6-methylpyridazin-3-yl)piperidin-4-yl]ethoxy]-1,2-benzoxazole;phosphoric acid.
What is the SMILES notation for 3-ethoxy-6-[2-[1-(6-methylpyridazin-3-yl)piperidin-4-yl]ethoxy]-1,2-benzoxazole;phosphoric acid?
The canonical SMILES for 3-ethoxy-6-[2-[1-(6-methylpyridazin-3-yl)piperidin-4-yl]ethoxy]-1,2-benzoxazole;phosphoric acid is CCOc1noc2cc(OCCC3CCN(c4ccc(C)nn4)CC3)ccc12.O=P(O)(O)O.
What is the InChIKey of 3-ethoxy-6-[2-[1-(6-methylpyridazin-3-yl)piperidin-4-yl]ethoxy]-1,2-benzoxazole;phosphoric acid?
The InChIKey is FWTXMYJNGCAQOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O3.H3O4P/c1-3-26-21-18-6-5-17(14-19(18)28-24-21)27-13-10-16-8-11-25(12-9-16)20-7-4-15(2)22-23-20;1-5(2,3)4/h4-7,14,16H,3,8-13H2,1-2H3;(H3,1,2,3,4).
What are the key properties of 3-ethoxy-6-[2-[1-(6-methylpyridazin-3-yl)piperidin-4-yl]ethoxy]-1,2-benzoxazole;phosphoric acid?
3-ethoxy-6-[2-[1-(6-methylpyridazin-3-yl)piperidin-4-yl]ethoxy]-1,2-benzoxazole;phosphoric acid has a molecular weight of 480.46 g/mol, XLogP of 3.08, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-6-[2-[1-(6-methylpyridazin-3-yl)piperidin-4-yl]ethoxy]-1,2-benzoxazole;phosphoric acid is sourced from PubChem (CID 67234865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).