Home > Compound List > Compound details
90-54-0 molecular structure
click picture or here to close

1-{2-[2-(diethylamino)ethoxy]phenyl}-3-phenylpropan-1-one

ChemBase ID: 179863
Molecular Formular: C21H27NO2
Molecular Mass: 325.44458
Monoisotopic Mass: 325.20417911
SMILES and InChIs

SMILES:
c1(C(=O)CCc2ccccc2)c(OCCN(CC)CC)cccc1
Canonical SMILES:
CCN(CCOc1ccccc1C(=O)CCc1ccccc1)CC
InChI:
InChI=1S/C21H27NO2/c1-3-22(4-2)16-17-24-21-13-9-8-12-19(21)20(23)15-14-18-10-6-5-7-11-18/h5-13H,3-4,14-17H2,1-2H3
InChIKey:
OEGDFSLNGABBKJ-UHFFFAOYSA-N

Cite this record

CBID:179863 http://www.chembase.cn/molecule-179863.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-{2-[2-(diethylamino)ethoxy]phenyl}-3-phenylpropan-1-one
IUPAC Traditional name
1-{2-[2-(diethylamino)ethoxy]phenyl}-3-phenylpropan-1-one
Synonyms
1-[2-[2-(Diethylamino)ethoxy]phenyl]-3-phenyl-1-propanone; 2'-[2-(Diethylamino)ethoxy]-3-phenylpropiophenone
Etafenone
CAS Number
90-54-0
PubChem SID
164235773
PubChem CID
3275

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
InterBioScreen
Bio-0723 external link Add to cart Please log in.
Data Source Data ID
PubChem 3275 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 16.334568  H Acceptors
H Donor LogD (pH = 5.5) 1.476876 
LogD (pH = 7.4) 3.2208397  Log P 4.384391 
Molar Refractivity 99.7632 cm3 Polarizability 38.789623 Å3
Polar Surface Area 29.54 Å2 Rotatable Bonds 10 
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Pharmacology Properties Product Information Bioassay(PubChem)
Mechanism of Action
Calcium antagonist expand Show data source
Application(s)
Coronary vasodilator expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • DiPaco, G. et al., Ann. Chim. (Rome), 1958, 1215, (synth)
  • • Hapke, H.J. et al., Arzneim.-Forsch., 1969, 19, 1664, (pharmacol, metab, tox)
  • • Flohr, H. et al., Arzneim.-Forsch., 1975, 25, 1400, (pharmacol)
  • • Martindale, The Extra Pharmacopoeia, 30th edn., Pharmaceutical Press, 1993, 1020
  • • Negwer, M., Organic-Chemical Drugs and their Synonyms, 7th edn., Akademie-Verlag, 1994, 8535, (synonyms)
  • • Lewis, R.J., Sax's Dangerous Properties of Industrial Materials, 8th edn., Van Nostrand Reinhold, 1992, DHS200
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle