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1216518-77-2 molecular structure
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N-[5-(2-{benzyl[1-(4-methoxyphenyl)(2H6)propan-2-yl]amino}-1-hydroxyethyl)-2-(benzyloxy)phenyl]formamide

ChemBase ID: 161572
Molecular Formular: C33H36N2O4
Molecular Mass: 524.64994
Monoisotopic Mass: 524.26750764
SMILES and InChIs

SMILES:
C(C(N(CC(c1cc(c(cc1)OCc1ccccc1)NC=O)O)Cc1ccccc1)C)c1ccc(cc1)OC
Canonical SMILES:
O=CNc1cc(ccc1OCc1ccccc1)C(CN(C(Cc1ccc(cc1)OC)C)Cc1ccccc1)O
InChI:
InChI=1S/C33H36N2O4/c1-25(19-26-13-16-30(38-2)17-14-26)35(21-27-9-5-3-6-10-27)22-32(37)29-15-18-33(31(20-29)34-24-36)39-23-28-11-7-4-8-12-28/h3-18,20,24-25,32,37H,19,21-23H2,1-2H3,(H,34,36)
InChIKey:
RVGUTXYKHMDBPX-UHFFFAOYSA-N

Cite this record

CBID:161572 http://www.chembase.cn/molecule-161572.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-[5-(2-{benzyl[1-(4-methoxyphenyl)(2H6)propan-2-yl]amino}-1-hydroxyethyl)-2-(benzyloxy)phenyl]formamide
IUPAC Traditional name
N-[5-(2-{benzyl[1-(4-methoxyphenyl)(2H6)propan-2-yl]amino}-1-hydroxyethyl)-2-(benzyloxy)phenyl]formamide
Synonyms
rac-N-Benzyl-N-[2-hydroxyl-2-(4-benzyloxy-3-formamidophenyl)-ethyl]-3-(4-methoxyphenyl)-2-propylamine-d6
CAS Number
1216518-77-2
PubChem SID
162255707
PubChem CID
45038281

DATA SOURCES

DATA SOURCES

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Data Source Data ID
TRC B279097 external link Add to cart
PubChem 45038281 external link
Data Source Data ID Price
TRC
B279097 external link Add to cart Please log in.
Data Source Data ID
PubChem 45038281 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.037261  H Acceptors
H Donor LogD (pH = 5.5) 2.608587 
LogD (pH = 7.4) 3.7269294  Log P 6.0366325 
Molar Refractivity 156.8737 cm3 Polarizability 60.39519 Å3
Polar Surface Area 71.03 Å2 Rotatable Bonds 13 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Chloroform expand Show data source
DMF expand Show data source
DMSO expand Show data source
Ethyl Acetate expand Show data source
Apperance
Yellow Oil expand Show data source
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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