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425646-58-8 molecular structure
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2-{4-[(cyclohexylamino)methyl]-2-methoxyphenoxy}acetamide

ChemBase ID: 11283
Molecular Formular: C16H24N2O3
Molecular Mass: 292.37336
Monoisotopic Mass: 292.17869264
SMILES and InChIs

SMILES:
c1c(cc(c(c1)OCC(=O)N)OC)CNC1CCCCC1
Canonical SMILES:
COc1cc(CNC2CCCCC2)ccc1OCC(=O)N
InChI:
InChI=1S/C16H24N2O3/c1-20-15-9-12(7-8-14(15)21-11-16(17)19)10-18-13-5-3-2-4-6-13/h7-9,13,18H,2-6,10-11H2,1H3,(H2,17,19)
InChIKey:
CEJKDAPPEOASFC-UHFFFAOYSA-N

Cite this record

CBID:11283 http://www.chembase.cn/molecule-11283.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-{4-[(cyclohexylamino)methyl]-2-methoxyphenoxy}acetamide
IUPAC Traditional name
2-{4-[(cyclohexylamino)methyl]-2-methoxyphenoxy}acetamide
Synonyms
2-(4-Cyclohexylaminomethyl-2-methoxy-phenoxy)-acetamide
CAS Number
425646-58-8
MDL Number
MFCD02916893
PubChem SID
160974590
PubChem CID
828385

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
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Data Source Data ID
PubChem 828385 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.263722  H Acceptors
H Donor LogD (pH = 5.5) -1.5245229 
LogD (pH = 7.4) -0.72008014  Log P 1.6865634 
Molar Refractivity 81.1534 cm3 Polarizability 32.10006 Å3
Polar Surface Area 73.58 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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