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60607-34-3 molecular structure
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1-{3-[4-(diphenylmethyl)piperazin-1-yl]propyl}-2,3-dihydro-1H-1,3-benzodiazol-2-one

ChemBase ID: 155624
Molecular Formular: C27H30N4O
Molecular Mass: 426.5533
Monoisotopic Mass: 426.2419616
SMILES and InChIs

SMILES:
c1ccc(cc1)C(c1ccccc1)N1CCN(CC1)CCCn1c2ccccc2[nH]c1=O
Canonical SMILES:
O=c1[nH]c2c(n1CCCN1CCN(CC1)C(c1ccccc1)c1ccccc1)cccc2
InChI:
InChI=1S/C27H30N4O/c32-27-28-24-14-7-8-15-25(24)31(27)17-9-16-29-18-20-30(21-19-29)26(22-10-3-1-4-11-22)23-12-5-2-6-13-23/h1-8,10-15,26H,9,16-21H2,(H,28,32)
InChIKey:
BAINIUMDFURPJM-UHFFFAOYSA-N

Cite this record

CBID:155624 http://www.chembase.cn/molecule-155624.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-{3-[4-(diphenylmethyl)piperazin-1-yl]propyl}-2,3-dihydro-1H-1,3-benzodiazol-2-one
IUPAC Traditional name
1-{3-[4-(diphenylmethyl)piperazin-1-yl]propyl}-2,3-dihydro-1H-1,3-benzodiazol-2-one
oxatomide
Synonyms
R-35443
Celtect
Cobiona
Dasten
Tinset
Oxatomide
Oxatimide
Cenacert
Fensedyl
Truxa
1-[3-[4-(Diphenylmethyl)-1-piperazinyl]propyl]-1,3-dihydro-2H-benzimidazol-2-one
Oxatomide
1-(3-(4-(diphenylmethyl)-1-piperazinyl)propyl)-1,3-dihydro-2h-benzimidazol-2-one
CAS Number
60607-34-3
EC Number
262-320-9
MDL Number
MFCD00211147
PubChem SID
162249762
24278615
PubChem CID
4615

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.915181  H Acceptors
H Donor LogD (pH = 5.5) 1.8965536 
LogD (pH = 7.4) 3.6679204  Log P 4.624846 
Molar Refractivity 130.9407 cm3 Polarizability 50.04133 Å3
Polar Surface Area 38.82 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Pharmacology Properties Product Information Bioassay(PubChem)
Solubility
DMSO expand Show data source
DMSO: soluble expand Show data source
ethanol: soluble expand Show data source
Methanol expand Show data source
Apperance
Off-White Solid expand Show data source
white expand Show data source
Melting Point
100-115°C expand Show data source
Storage Condition
Refrigerator expand Show data source
RTECS
DE2276000 expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
22 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Gene Information
human ... DRD3(1814) expand Show data source
Mechanism of Action
Also a mediator release inhibitor via Ca influx inhibition mechanism expand Show data source
Histamine H 1 receptor antagonist expand Show data source
Purity
≥99% expand Show data source
97% expand Show data source
Certificate of Analysis
Download expand Show data source
Application(s)
Antiasthmatic expand Show data source
Antihistamine agent expand Show data source
Empirical Formula (Hill Notation)
C27H30N4O expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich TRC TRC
Sigma Aldrich - O9387 external link
Biochem/physiol Actions
Oxatomide is an anti-allergy compound, H1 receptor antagonist. Oxatomide suppresses PAF-induced bronchoconstriction; inhibits leukotriene production.
Toronto Research Chemicals - O845100 external link
Orally active anti-allergic agent; related structurally to cinnarizine and having a novel biphasic mode of action.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Richards, D.M., et al.: Drugs, 27, 210 (1984)
  • • Awouters, F. et al., Experientia, 1977, 33, 1657, (pharmacol, rev)
  • • Ger. Pat., 1977, Janssen, 2 714 437; CA, 88, 50920n, (synth, pharmacol)
  • • Richards, D.M. et al., Drugs, 1984, 27, 210, (rev, pharmacol)
  • • Meuldermans, W. et al., Xenobiotica, 1984, 14, 445, (metab)
  • • Gomez-Parra, V. et al., Monatsh. Chem., 1985, 116, 639, (synth)
  • • Raves, M.L. et al., Acta Cryst. C, 1992, 48, 1712, (cryst struct)
  • • Akamatsu, H. et al., Biol. Pharm. Bull., 1993, 16, 568, (pharmacol)
  • • Paulussen, J.J.C. et al., Arzneim.-Forsch., 1996, 46, 496, (pharmacol, sar)
  • • Paulussen, J.J.C. et al., Eur. J. Pharmacol., 1996, 312, 121, (pharmacol)
  • • Martindale, The Extra Pharmacopoeia, 31st edn., Pharmaceutical Press, 1996, 448
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PATENTS

PATENTS

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INTERNET

INTERNET

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