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141996-98-7 molecular structure
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N-({4-[2-(dimethyl-oxo-$l^{5}-azanyl)ethoxy]phenyl}methyl)-3,4-dimethoxybenzamide

ChemBase ID: 172000
Molecular Formular: C20H26N2O5
Molecular Mass: 374.43084
Monoisotopic Mass: 374.18417194
SMILES and InChIs

SMILES:
c1c(c(ccc1C(=O)NCc1ccc(cc1)OCC[N+](C)(C)[O-])OC)OC
Canonical SMILES:
COc1cc(ccc1OC)C(=O)NCc1ccc(cc1)OCC[N+](C)(C)[O-]
InChI:
InChI=1S/C20H26N2O5/c1-22(2,24)11-12-27-17-8-5-15(6-9-17)14-21-20(23)16-7-10-18(25-3)19(13-16)26-4/h5-10,13H,11-12,14H2,1-4H3,(H,21,23)
InChIKey:
PZXRVVNIISGQFI-UHFFFAOYSA-N

Cite this record

CBID:172000 http://www.chembase.cn/molecule-172000.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-({4-[2-(dimethyl-oxo-$l^{5}-azanyl)ethoxy]phenyl}methyl)-3,4-dimethoxybenzamide
IUPAC Traditional name
N-({4-[2-(dimethyl-oxo-$l^{5}-azanyl)ethoxy]phenyl}methyl)-3,4-dimethoxybenzamide
Synonyms
N-[[4-[2-(Dimethyloxidoamino)ethoxy]phenyl]methyl]-3,4-dimethoxybenzamide
N-[[4-[2-(Dimethylamino)ethoxy]phenyl]methyl]-3,4-dimethoxybenzamide N-Oxide
Itopride N-Oxide
CAS Number
141996-98-7
PubChem SID
164227910
PubChem CID
71433796

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC I931510 external link Add to cart
PubChem 71433796 external link
Data Source Data ID Price
TRC
I931510 external link Add to cart Please log in.
Data Source Data ID
PubChem 71433796 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.712367  H Acceptors
H Donor LogD (pH = 5.5) 1.192842 
LogD (pH = 7.4) 1.1932851  Log P 1.1932908 
Molar Refractivity 104.0993 cm3 Polarizability 39.350826 Å3
Polar Surface Area 83.67 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Chloroform expand Show data source
Methanol expand Show data source
Apperance
Loght Beige Solid expand Show data source
Melting Point
162-165°C expand Show data source
Storage Condition
Refrigerator expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - I931510 external link
A metabolite of Itopride.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Cashman, J., et al.: Drug Metab. Dispos., 21, 492 (1993)
  • • Chiba, K., et al.: Eur. J. Clin. Pharmacol., 44, 559 (1993)
  • • Berkman, C., et al.: Biochem. Pharmacol., 50, 565 (1993)
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PATENTS

PATENTS

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INTERNET

INTERNET

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