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164256145 molecular structure
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2-[1-(2-ethoxyphenyl)-4a-hydroxy-decahydroisoquinolin-2-yl]acetamide

ChemBase ID: 200235
Molecular Formular: C19H28N2O3
Molecular Mass: 332.43722
Monoisotopic Mass: 332.20999277
SMILES and InChIs

SMILES:
N1(C(C2C(CC1)(O)CCCC2)c1c(OCC)cccc1)CC(=O)N
Canonical SMILES:
CCOc1ccccc1C1N(CCC2(C1CCCC2)O)CC(=O)N
InChI:
InChI=1S/C19H28N2O3/c1-2-24-16-9-4-3-7-14(16)18-15-8-5-6-10-19(15,23)11-12-21(18)13-17(20)22/h3-4,7,9,15,18,23H,2,5-6,8,10-13H2,1H3,(H2,20,22)
InChIKey:
NSQCTWVLEZYELM-UHFFFAOYSA-N

Cite this record

CBID:200235 http://www.chembase.cn/molecule-200235.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[1-(2-ethoxyphenyl)-4a-hydroxy-decahydroisoquinolin-2-yl]acetamide
IUPAC Traditional name
2-[1-(2-ethoxyphenyl)-4a-hydroxy-octahydroisoquinolin-2-yl]acetamide
PubChem SID
164256145
PubChem CID
3677594

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 3677594 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.441904  H Acceptors
H Donor LogD (pH = 5.5) -0.28097683 
LogD (pH = 7.4) 1.2114978  Log P 1.425912 
Molar Refractivity 93.4912 cm3 Polarizability 36.837452 Å3
Polar Surface Area 75.79 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Classification
Derivatives & analogs of Natural Compounds expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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