Home > Compound List > Compound details
 molecular structure
click picture or here to close

3-(6-hydroxy-6-methylheptan-2-yl)-1-(5-methoxy-2-methylphenyl)urea

ChemBase ID: 340055
Molecular Formular: C17H28N2O3
Molecular Mass: 308.41582
Monoisotopic Mass: 308.20999277
SMILES and InChIs

SMILES:
C(=O)(Nc1cc(ccc1C)OC)NC(CCCC(O)(C)C)C
Canonical SMILES:
COc1ccc(c(c1)NC(=O)NC(CCCC(O)(C)C)C)C
InChI:
InChI=1S/C17H28N2O3/c1-12-8-9-14(22-5)11-15(12)19-16(20)18-13(2)7-6-10-17(3,4)21/h8-9,11,13,21H,6-7,10H2,1-5H3,(H2,18,19,20)
InChIKey:
FHVLPXSXAUGRFV-UHFFFAOYSA-N

Cite this record

CBID:340055 http://www.chembase.cn/molecule-340055.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(6-hydroxy-6-methylheptan-2-yl)-1-(5-methoxy-2-methylphenyl)urea
IUPAC Traditional name
3-(6-hydroxy-6-methylheptan-2-yl)-1-(5-methoxy-2-methylphenyl)urea
Synonyms
N-(5-hydroxy-1,5-dimethylhexyl)-N'-(5-methoxy-2-methylphenyl)urea

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
ChemBridge 13818797 external link Add to cart
Data Source Data ID Price
ChemBridge
13818797 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 13.267784  H Acceptors
H Donor LogD (pH = 5.5) 2.9023526 
LogD (pH = 7.4) 2.902352  Log P 2.9023526 
Molar Refractivity 89.8779 cm3 Polarizability 34.136013 Å3
Polar Surface Area 70.59 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 2.95  LOG S -3.97 
Polar Surface Area 70.59 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle