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1216710-83-6 molecular structure
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N-[(3,4-dimethoxyphenyl)methyl]-2-{[1-hydroxy(3,3,3-2H3)propan-2-yl]amino}-5-nitrobenzamide

ChemBase ID: 179592
Molecular Formular: C19H23N3O6
Molecular Mass: 389.40242
Monoisotopic Mass: 389.15868547
SMILES and InChIs

SMILES:
c1(cc(c(cc1)OC)OC)CNC(=O)c1c(ccc(c1)[N+](=O)[O-])NC(CO)C
Canonical SMILES:
OCC(Nc1ccc(cc1C(=O)NCc1ccc(c(c1)OC)OC)[N+](=O)[O-])C
InChI:
InChI=1S/C19H23N3O6/c1-12(11-23)21-16-6-5-14(22(25)26)9-15(16)19(24)20-10-13-4-7-17(27-2)18(8-13)28-3/h4-9,12,21,23H,10-11H2,1-3H3,(H,20,24)
InChIKey:
ZISFCTXLAXIEMV-UHFFFAOYSA-N

Cite this record

CBID:179592 http://www.chembase.cn/molecule-179592.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-[(3,4-dimethoxyphenyl)methyl]-2-{[1-hydroxy(3,3,3-2H3)propan-2-yl]amino}-5-nitrobenzamide
IUPAC Traditional name
N-[(3,4-dimethoxyphenyl)methyl]-2-{[1-hydroxy(3,3,3-2H3)propan-2-yl]amino}-5-nitrobenzamide
Synonyms
N-[(3,4-Dimethoxyphenyl)methyl]-2-[(2-hydroxy-1-methylethyl)amino]-5-nitro-benzamide-d3
Benzamidenafil-d3
rac Xanthoanthrafil-d3
CAS Number
1216710-83-6
PubChem SID
164235502
PubChem CID
57369390

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC X500002 external link Add to cart
PubChem 57369390 external link
Data Source Data ID Price
TRC
X500002 external link Add to cart Please log in.
Data Source Data ID
PubChem 57369390 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.109567  H Acceptors
H Donor LogD (pH = 5.5) 2.245928 
LogD (pH = 7.4) 2.245928  Log P 2.245928 
Molar Refractivity 105.8017 cm3 Polarizability 38.852142 Å3
Polar Surface Area 125.64 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
DMSO expand Show data source
Apperance
Yellow Solid expand Show data source
Melting Point
103-107°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 - X500002 external link
Phosphodiesterase-5 (PDE-5) inhibitor, found in supplements aimed to enhance male sexual function.

REFERENCES

REFERENCES

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  • • Zou, P., et al.: J. Pharm. Biomed. Anal., 47, 255 (2008)
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PATENTS

PATENTS

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INTERNET

INTERNET

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