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114829-62-8 molecular structure
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5-({2-[4-(benzyloxy)-3-methoxyphenyl]ethyl}(methyl)amino)-2-(3,4-dimethoxyphenyl)-2-(propan-2-yl)pentanenitrile

ChemBase ID: 166393
Molecular Formular: C33H42N2O4
Molecular Mass: 530.69758
Monoisotopic Mass: 530.31445783
SMILES and InChIs

SMILES:
c1(c(ccc(c1)CCN(CCCC(c1ccc(c(c1)OC)OC)(C(C)C)C#N)C)OCc1ccccc1)OC
Canonical SMILES:
N#CC(c1ccc(c(c1)OC)OC)(C(C)C)CCCN(CCc1ccc(c(c1)OC)OCc1ccccc1)C
InChI:
InChI=1S/C33H42N2O4/c1-25(2)33(24-34,28-14-16-29(36-4)32(22-28)38-6)18-10-19-35(3)20-17-26-13-15-30(31(21-26)37-5)39-23-27-11-8-7-9-12-27/h7-9,11-16,21-22,25H,10,17-20,23H2,1-6H3
InChIKey:
PWIBBBJJFPZJFC-UHFFFAOYSA-N

Cite this record

CBID:166393 http://www.chembase.cn/molecule-166393.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-({2-[4-(benzyloxy)-3-methoxyphenyl]ethyl}(methyl)amino)-2-(3,4-dimethoxyphenyl)-2-(propan-2-yl)pentanenitrile
IUPAC Traditional name
5-({2-[4-(benzyloxy)-3-methoxyphenyl]ethyl}(methyl)amino)-2-(3,4-dimethoxyphenyl)-2-isopropylpentanenitrile
Synonyms
3,4-Dimethoxy-α-[3-[[2-[3-methoxy-4-(phenylmethoxy)phenyl]ethyl]methylamino]propyl]-α-(1-methylethyl)benzeneacetonitrile
p-O-Desmethyl p-O-Benzyl Verapamil
CAS Number
114829-62-8
PubChem SID
162260526
PubChem CID
46781152

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC D291050 external link Add to cart
PubChem 46781152 external link
Data Source Data ID Price
TRC
D291050 external link Add to cart Please log in.
Data Source Data ID
PubChem 46781152 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.3495896  LogD (pH = 7.4) 4.5145516 
Log P 6.7676587  Molar Refractivity 157.2605 cm3
Polarizability 61.146343 Å3 Polar Surface Area 63.95 Å2
Rotatable Bonds 15  Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Acetone expand Show data source
Chloroform expand Show data source
Ethyl Acetate expand Show data source
Methanol expand Show data source
Apperance
Brownish Yellow Oil 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 - D291050 external link
Intermediate for the preparation of Verapamil metabolite.

REFERENCES

REFERENCES

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  • • Nelson, W.L., et al.: Drug Metab. Dispos., 16, 184 (1988)
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PATENTS

PATENTS

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INTERNET

INTERNET

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