N-(2-methoxybenzyl)-N-(4-phenoxypyridin-3-yl)acetamide
Basic information
- CAS
253307-65-2- Standard SMILES
COc1ccccc1CN(C(C)=O)c1cnccc1Oc1ccccc1- InChIKey
DHZBNHMEIOBPAE-UHFFFAOYSA-N- Molecular formula
- C21H20N2O3
- Average molar mass
- 348.4 g/mol
- Monoisotopic mass
- 348.1473925
Overview
for imaging brain peripheral benzodiazepine receptors; structure in first source
Names & identifiers
- Preferred name
- N-(2-methoxybenzyl)-N-(4-phenoxypyridin-3-yl)acetamide
- IUPAC
- N-[(2-methoxyphenyl)methyl]-N-(4-phenoxy-3-pyridinyl)acetamide
- English name
- N-[(2-Methoxyphenyl)methyl]-N-(4-phenoxy-3-pyridinyl)acetamide
- Molecular formula
- C21H20N2O3
- Molecular weight
- 348.4
Names & synonyms
N-(2-methoxybenzyl)-N-(4-phenoxypyridin-3-yl)acetamidePBR28 cpdRefChem:926705253307-65-2253307-72-1N-[(2-methoxyphenyl)methyl]-N-(4-phenoxypyridin-3-yl)acetamideN-(2-Methoxybenzyl)-N-(4-phenoxypyridin-3-yl)ethanamideCHEMBL2535974XS5FDP2HYorb2278889SCHEMBL2757551CHEMBL2068817
Show more names
PBR28N-[(2-Methoxyphenyl)methyl]-N-(4-phenoxy-3-pyridinyl)acetamide
DTXSID601352222BDBM50229594HY-153248CS-0674686T78076N-(2-Methoxybenzyl)-N-(4-phenoxy-3-pyridinyl)acetamide3-[N-Acetyl-N-(2-methoxybenzyl)amino]-4-phenoxypyridineAcetamide, N-[(2-methoxyphenyl)methyl]-N-(4-phenoxy-3-pyridinyl)-
Database identifiers
- CAS
253307-65-2、253307-72-1- PubChem CID
- 9841240
- DTXSID
DTXSID601352222- ChEMBL
CHEMBL2068817、CHEMBL253597- UNII
- 4XS5FDP2HY
Properties
Computed structural properties
- XLogP
- 3.2
- Topological polar surface area
- 51.7 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 6
- Heavy atoms
- 26
- Formal charge
- 0
- Complexity
- 439
Experimental & physicochemical properties
LogP3.0
Physicochemical properties
- Melting point
- 89 · 89-91 °C
- Boiling point
- 513.6 · 513.6±50.0 °C(Predicted)
- Density
- 1.203 · 1.203±0.06 g/cm3(Temp: 20 °C; Press: 760 Torr)(Predicted)
- pka
- 5.16 · 5.16±0.18(Predicted)
- form
- Solid
- color
- Off-white to light yellow
Chemistry & industry
Applications
UsesPBR28 is an TSPO modulator, which can be used for prevention research of Pulmonary Arterial Hypertension (PAH). PBR28 can be used to trace 18 KDa transporter (TSPO) by adding radioactive labeling, which plays an important role in brain positron emission tomography (PET) imaging studies[1].
Related reactions
0 records
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Compound notes
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