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58859-66-8 molecular structure
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ethyl 3-[benzyl(3-ethoxy-3-oxopropyl)amino]butanoate

ChemBase ID: 63409
Molecular Formular: C18H27NO4
Molecular Mass: 321.41128
Monoisotopic Mass: 321.19400835
SMILES and InChIs

SMILES:
N(CCC(=O)OCC)(C(C)CC(=O)OCC)Cc1ccccc1
Canonical SMILES:
CCOC(=O)CCN(C(CC(=O)OCC)C)Cc1ccccc1
InChI:
InChI=1S/C18H27NO4/c1-4-22-17(20)11-12-19(14-16-9-7-6-8-10-16)15(3)13-18(21)23-5-2/h6-10,15H,4-5,11-14H2,1-3H3
InChIKey:
IIGVDNNGQSLPPC-UHFFFAOYSA-N

Cite this record

CBID:63409 http://www.chembase.cn/molecule-63409.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 3-[benzyl(3-ethoxy-3-oxopropyl)amino]butanoate
IUPAC Traditional name
ethyl 3-[benzyl(3-ethoxy-3-oxopropyl)amino]butanoate
Synonyms
3-[Benzyl-(2-ethoxycarbonyl-ethyl)-amino]-butyric acid ethyl ester
CAS Number
58859-66-8
MDL Number
MFCD00480689
PubChem SID
162029148
PubChem CID
21500280

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 21500280 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -0.44181406  LogD (pH = 7.4) 1.1444879 
Log P 2.7666137  Molar Refractivity 89.6229 cm3
Polarizability 35.480747 Å3 Polar Surface Area 55.84 Å2
Rotatable Bonds 12  Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
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

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PATENTS

PATENTS

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INTERNET

INTERNET

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