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3563-01-7 molecular structure
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2-(diethylamino)ethyl 2,2-diphenylpropanoate

ChemBase ID: 179877
Molecular Formular: C21H27NO2
Molecular Mass: 325.44458
Monoisotopic Mass: 325.20417911
SMILES and InChIs

SMILES:
C(C(=O)OCCN(CC)CC)(c1ccccc1)(c1ccccc1)C
Canonical SMILES:
CCN(CCOC(=O)C(c1ccccc1)(c1ccccc1)C)CC
InChI:
InChI=1S/C21H27NO2/c1-4-22(5-2)16-17-24-20(23)21(3,18-12-8-6-9-13-18)19-14-10-7-11-15-19/h6-15H,4-5,16-17H2,1-3H3
InChIKey:
DIDYGLSKVUKRRP-UHFFFAOYSA-N

Cite this record

CBID:179877 http://www.chembase.cn/molecule-179877.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(diethylamino)ethyl 2,2-diphenylpropanoate
IUPAC Traditional name
2-(diethylamino)ethyl 2,2-diphenylpropanoate
Synonyms
Aprofene
CAS Number
3563-01-7
PubChem SID
164235787
PubChem CID
71128

DATA SOURCES

DATA SOURCES

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Data Source Data ID
PubChem 71128 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.5415645  LogD (pH = 7.4) 3.1531374 
Log P 4.721953  Molar Refractivity 98.701 cm3
Polarizability 38.81951 Å3 Polar Surface Area 29.54 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Pharmacology Properties Product Information Bioassay(PubChem)
Mechanism of Action
Nicotinic and selective muscarinic M 1 -receptor antagonist expand Show data source
Parasympatholytic expand Show data source
Spasmolytic expand Show data source
Application(s)
Spasmolytic, anticholinergic agent expand Show data source
Used in combination therapies as a prophylactic against organophosphate poisoning expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Zaugg, H.E. et al., J.A.C.S., 1950, 72, 3004, (synth)
  • • U.K. Pat., 1950, A Wander, 641 573; CA, 45, 2507a, (synth)
  • • Mashkovskii, M.D. et al., Farmakol. Toksikol. (Moscow), 1957, 20, 42, (pharmacol)
  • • Volkova, Z.V., Farmakol. Toksikol. (Moscow), 1959, 22, 345, (pharmacol)
  • • Ioffe, D.V. et al., Khim.-Farm. Zh., 1969, 3, 30, (synth)
  • • Agadzhanyan, T.E. et al., Arm. Khim. Zh., 1973, 26, 964, (ms)
  • • Eck, W.S. et al., J. Chromatogr., 1981, 219, 171, (hplc)
  • • Thompson, E.B. et al., Arch. Int. Pharmacodyn. Ther., 1984, 269, 42, (synth, pharmacol)
  • • Leadbeater, L. et al., Fundam. Appl. Toxicol., 1985, 5, S225, (use)
  • • Lu, M.C., J. Med. Chem., 1987, 30, 273, (synth)
  • • Leader, H. et al., J. Med. Chem., 1989, 32, 1522, (sar)
  • • Karle, J.M. et al., Acta Cryst. B, 1990, 46, 215, (cryst struct)
  • • Brown, N.D. et al., J. Chromatogr., 1991, 563, 466, (metab)
  • • Brown, N.D. et al., J. Pharm. Sci., 1993, 82, 563, (metab)
  • • Martindale, The Extra Pharmacopoeia, 30th edn., Pharmaceutical Press, 1993, 418
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PATENTS

PATENTS

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INTERNET

INTERNET

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