5-[5-[2-[2-(2-(18F)fluoroethoxy)ethoxy]ethoxy]-1,3-benzoxazol-2-yl]-N-methylpyridin-2-amine

C19H22FN3O4 — CID 71457286

IUPAC5-[5-[2-[2-(2-(18F)fluoroethoxy)ethoxy]ethoxy]-1,3-benzoxazol-2-yl]-N-methylpyridin-2-amine
SMILESCNc1ccc(-c2nc3cc(OCCOCCOCC[18F])ccc3o2)cn1
InChIInChI=1S/C19H22FN3O4/c1-21-18-5-2-14(13-22-18)19-23-16-12-15(3-4-17(16)27-19)26-11-10-25-9-8-24-7-6-20/h2-5,12-13H,6-11H2,1H3,(H,21,22)/i20-1
InChIKeyXZOFXENTMWJTRV-LRFGSCOBSA-N
MW374.40 g/mol
LogP3.31
Rot. Bonds11

About 5-[5-[2-[2-(2-(18F)fluoroethoxy)ethoxy]ethoxy]-1,3-benzoxazol-2-yl]-N-methylpyridin-2-amine

5-[5-[2-[2-(2-(18F)fluoroethoxy)ethoxy]ethoxy]-1,3-benzoxazol-2-yl]-N-methylpyridin-2-amine (PubChem CID 71457286) has the molecular formula C19H22FN3O4 and a molecular weight of 374.40 g/mol. Its IUPAC name is 5-[5-[2-[2-(2-(18F)fluoroethoxy)ethoxy]ethoxy]-1,3-benzoxazol-2-yl]-N-methylpyridin-2-amine.

Molecular Properties

Compound Name5-[5-[2-[2-(2-(18F)fluoroethoxy)ethoxy]ethoxy]-1,3-benzoxazol-2-yl]-N-methylpyridin-2-amine
PubChem CID71457286
Molecular FormulaC19H22FN3O4
Molecular Weight374.40 g/mol
Exact Mass374.16
IUPAC Name5-[5-[2-[2-(2-(18F)fluoroethoxy)ethoxy]ethoxy]-1,3-benzoxazol-2-yl]-N-methylpyridin-2-amine
SMILESCNc1ccc(-c2nc3cc(OCCOCCOCC[18F])ccc3o2)cn1
InChIInChI=1S/C19H22FN3O4/c1-21-18-5-2-14(13-22-18)19-23-16-12-15(3-4-17(16)27-19)26-11-10-25-9-8-24-7-6-20/h2-5,12-13H,6-11H2,1H3,(H,21,22)/i20-1
InChIKeyXZOFXENTMWJTRV-LRFGSCOBSA-N
XLogP3.31
TPSA78.64 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.40
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[5-[2-[2-(2-(18F)fluoroethoxy)ethoxy]ethoxy]-1,3-benzoxazol-2-yl]-N-methylpyridin-2-amine?
The IUPAC name of 5-[5-[2-[2-(2-(18F)fluoroethoxy)ethoxy]ethoxy]-1,3-benzoxazol-2-yl]-N-methylpyridin-2-amine (CID 71457286) is 5-[5-[2-[2-(2-(18F)fluoroethoxy)ethoxy]ethoxy]-1,3-benzoxazol-2-yl]-N-methylpyridin-2-amine.
What is the SMILES notation for 5-[5-[2-[2-(2-(18F)fluoroethoxy)ethoxy]ethoxy]-1,3-benzoxazol-2-yl]-N-methylpyridin-2-amine?
The canonical SMILES for 5-[5-[2-[2-(2-(18F)fluoroethoxy)ethoxy]ethoxy]-1,3-benzoxazol-2-yl]-N-methylpyridin-2-amine is CNc1ccc(-c2nc3cc(OCCOCCOCC[18F])ccc3o2)cn1.
What is the InChIKey of 5-[5-[2-[2-(2-(18F)fluoroethoxy)ethoxy]ethoxy]-1,3-benzoxazol-2-yl]-N-methylpyridin-2-amine?
The InChIKey is XZOFXENTMWJTRV-LRFGSCOBSA-N. The full InChI is InChI=1S/C19H22FN3O4/c1-21-18-5-2-14(13-22-18)19-23-16-12-15(3-4-17(16)27-19)26-11-10-25-9-8-24-7-6-20/h2-5,12-13H,6-11H2,1H3,(H,21,22)/i20-1.
What are the key properties of 5-[5-[2-[2-(2-(18F)fluoroethoxy)ethoxy]ethoxy]-1,3-benzoxazol-2-yl]-N-methylpyridin-2-amine?
5-[5-[2-[2-(2-(18F)fluoroethoxy)ethoxy]ethoxy]-1,3-benzoxazol-2-yl]-N-methylpyridin-2-amine has a molecular weight of 374.40 g/mol, XLogP of 3.31, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[2-[2-(2-(18F)fluoroethoxy)ethoxy]ethoxy]-1,3-benzoxazol-2-yl]-N-methylpyridin-2-amine is sourced from PubChem (CID 71457286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).