Home > Compound List > Compound details
MFCD14581671 molecular structure
click picture or here to close

methyl 3-[2-(4-benzylpiperazin-1-yl)ethoxy]benzoate

ChemBase ID: 50793
Molecular Formular: C21H26N2O3
Molecular Mass: 354.44274
Monoisotopic Mass: 354.1943427
SMILES and InChIs

SMILES:
C(=O)(c1cc(OCCN2CCN(Cc3ccccc3)CC2)ccc1)OC
Canonical SMILES:
COC(=O)c1cccc(c1)OCCN1CCN(CC1)Cc1ccccc1
InChI:
InChI=1S/C21H26N2O3/c1-25-21(24)19-8-5-9-20(16-19)26-15-14-22-10-12-23(13-11-22)17-18-6-3-2-4-7-18/h2-9,16H,10-15,17H2,1H3
InChIKey:
BYVGJIBTTHSUEB-UHFFFAOYSA-N

Cite this record

CBID:50793 http://www.chembase.cn/molecule-50793.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 3-[2-(4-benzylpiperazin-1-yl)ethoxy]benzoate
IUPAC Traditional name
methyl 3-[2-(4-benzylpiperazin-1-yl)ethoxy]benzoate
Synonyms
methyl 3-[2-(4-benzylpiperazino)ethoxy]benzenecarboxylate
Methyl 3-[2-(4-benzylpiperazino)ethoxy]-benzenecarboxylate
MDL Number
MFCD14581671
PubChem SID
162055556
PubChem CID
50853286

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 50853286 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.7791069  LogD (pH = 7.4) 2.5536208 
Log P 3.4092886  Molar Refractivity 103.2283 cm3
Polarizability 40.235676 Å3 Polar Surface Area 42.01 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
52 - 54 °C expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
>95% expand Show data source

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