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MFCD07838491 molecular structure
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2-(piperazin-1-yl)-N-(prop-2-en-1-yl)acetamide

ChemBase ID: 35425
Molecular Formular: C9H17N3O
Molecular Mass: 183.25078
Monoisotopic Mass: 183.13716218
SMILES and InChIs

SMILES:
N1(CC(=O)NCC=C)CCNCC1
Canonical SMILES:
C=CCNC(=O)CN1CCNCC1
InChI:
InChI=1S/C9H17N3O/c1-2-3-11-9(13)8-12-6-4-10-5-7-12/h2,10H,1,3-8H2,(H,11,13)
InChIKey:
JCJNDVCPEKLBEG-UHFFFAOYSA-N

Cite this record

CBID:35425 http://www.chembase.cn/molecule-35425.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(piperazin-1-yl)-N-(prop-2-en-1-yl)acetamide
IUPAC Traditional name
2-(piperazin-1-yl)-N-(prop-2-en-1-yl)acetamide
Synonyms
N-Allyl-2-piperazin-1-ylacetamide
MDL Number
MFCD07838491
PubChem SID
160998732
PubChem CID
8893273

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 8893273 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.824781  H Acceptors
H Donor LogD (pH = 5.5) -3.7475019 
LogD (pH = 7.4) -2.2454126  Log P -0.7197923 
Molar Refractivity 52.7097 cm3 Polarizability 20.597075 Å3
Polar Surface Area 44.37 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
63 - 65°C expand Show data source
Hydrophobicity(logP)
-0.194 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

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PATENTS

PATENTS

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INTERNET

INTERNET

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