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61299-42-1 molecular structure
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4-[4-(4-chlorophenyl)-1,2,3,6-tetrahydropyridin-1-yl]-N,N-dimethyl-2,2-diphenylbutanamide

ChemBase ID: 165650
Molecular Formular: C29H31ClN2O
Molecular Mass: 459.02224
Monoisotopic Mass: 458.2124913
SMILES and InChIs

SMILES:
c1c(ccc(c1)C1=CCN(CC1)CCC(c1ccccc1)(C(=O)N(C)C)c1ccccc1)Cl
Canonical SMILES:
Clc1ccc(cc1)C1=CCN(CC1)CCC(C(=O)N(C)C)(c1ccccc1)c1ccccc1
InChI:
InChI=1S/C29H31ClN2O/c1-31(2)28(33)29(25-9-5-3-6-10-25,26-11-7-4-8-12-26)19-22-32-20-17-24(18-21-32)23-13-15-27(30)16-14-23/h3-17H,18-22H2,1-2H3
InChIKey:
UUHAGHSPKICYQY-UHFFFAOYSA-N

Cite this record

CBID:165650 http://www.chembase.cn/molecule-165650.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-[4-(4-chlorophenyl)-1,2,3,6-tetrahydropyridin-1-yl]-N,N-dimethyl-2,2-diphenylbutanamide
IUPAC Traditional name
4-[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-N,N-dimethyl-2,2-diphenylbutanamide
Synonyms
4-(4-Chlorophenyl)-3,6-dihydro-N,N-dimethyl-α,α-diphenyl-1(2H)-pyridinebutanamide
Dehydro Loperamide
CAS Number
61299-42-1
PubChem SID
162259783
PubChem CID
15234083

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC D229695 external link Add to cart
PubChem 15234083 external link
Data Source Data ID Price
TRC
D229695 external link Add to cart Please log in.
Data Source Data ID
PubChem 15234083 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.655827  LogD (pH = 7.4) 4.1129375 
Log P 5.96514  Molar Refractivity 138.5741 cm3
Polarizability 53.51022 Å3 Polar Surface Area 23.55 Å2
Rotatable Bonds Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Chloroform expand Show data source
Methanol expand Show data source
Apperance
Off-White to Pale Yellow Solid expand Show data source
Melting Point
127-128°C expand Show data source
Storage Condition
Refrigerator expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - D229695 external link
Loperamide (L469450) impurity.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Daly, J., et al.: Biochem. Pharmacol., 50, 1187 (1995)
  • • Butelman, E., et al.: J. Pharmacol. Exp. Ther., 311, 155 (1995)
  • • Hu, H., et al.: J. Biol. Chem., 279, 35741 (1995)
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PATENTS

PATENTS

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INTERNET

INTERNET

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