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752154-64-6 molecular structure
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N-[(2S,3R)-1-benzyl-2-methylpyrrolidin-3-yl]-5-chloro-2-methoxy-4-(methylamino)benzamide

ChemBase ID: 175066
Molecular Formular: C21H26ClN3O2
Molecular Mass: 387.90304
Monoisotopic Mass: 387.17135477
SMILES and InChIs

SMILES:
[C@@H]1([C@@H](N(CC1)Cc1ccccc1)C)NC(=O)c1cc(c(cc1OC)NC)Cl
Canonical SMILES:
COc1cc(NC)c(cc1C(=O)N[C@@H]1CCN([C@H]1C)Cc1ccccc1)Cl
InChI:
InChI=1S/C21H26ClN3O2/c1-14-18(9-10-25(14)13-15-7-5-4-6-8-15)24-21(26)16-11-17(22)19(23-2)12-20(16)27-3/h4-8,11-12,14,18,23H,9-10,13H2,1-3H3,(H,24,26)/t14-,18+/m0/s1
InChIKey:
KRVOJOCLBAAKSJ-KBXCAEBGSA-N

Cite this record

CBID:175066 http://www.chembase.cn/molecule-175066.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-[(2S,3R)-1-benzyl-2-methylpyrrolidin-3-yl]-5-chloro-2-methoxy-4-(methylamino)benzamide
IUPAC Traditional name
N-[(2S,3R)-1-benzyl-2-methylpyrrolidin-3-yl]-5-chloro-2-methoxy-4-(methylamino)benzamide
Synonyms
rel-5-Chloro-2-methoxy-4-(methylamino)-N-[(2R,3S)-2-methyl-1-(phennylmethyl)-3-pyrrolidinyl]benzamide
trans-5-Chloro-2-methoxy-4-(methylamino)-N-[2-methyl-1-(phennylmethyl)-3-pyrrolidinyl]benzamide
trans-Nemonapride
CAS Number
752154-64-6
PubChem SID
164230976
PubChem CID
6604906

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC N389830 external link Add to cart
PubChem 6604906 external link
Data Source Data ID Price
TRC
N389830 external link Add to cart Please log in.
Data Source Data ID
PubChem 6604906 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.568861  H Acceptors
H Donor LogD (pH = 5.5) 0.36476722 
LogD (pH = 7.4) 2.137136  Log P 3.0746083 
Molar Refractivity 111.112 cm3 Polarizability 41.96392 Å3
Polar Surface Area 53.6 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Methanol expand Show data source
Apperance
Pale Brown Solid expand Show data source
Melting Point
131-133°C expand Show data source
Storage Condition
-20°C Freezer 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 - N389830 external link
trans-Nemonapride is a selective dopamine D2 receptor antagonist. trans-Nemonapride is used as an antipsychotic.

REFERENCES

REFERENCES

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  • • Yamamoto, M., et al.: Neuropharmacology, 21, 945 (1982)
  • • Grewe, C.W., et al.: Eur. J. Pharmacol., 81, 149 (1982)
  • • Satoh, K., et al.: Int. Clin. Psychopharmacol., 11, 279 (1996)
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PATENTS

PATENTS

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INTERNET

INTERNET

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