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MFCD09816096 molecular structure
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N-(3-methylphenyl)-2-(piperazin-1-yl)acetamide

ChemBase ID: 35418
Molecular Formular: C13H19N3O
Molecular Mass: 233.30946
Monoisotopic Mass: 233.15281224
SMILES and InChIs

SMILES:
C(=O)(Nc1cc(ccc1)C)CN1CCNCC1
Canonical SMILES:
O=C(Nc1cccc(c1)C)CN1CCNCC1
InChI:
InChI=1S/C13H19N3O/c1-11-3-2-4-12(9-11)15-13(17)10-16-7-5-14-6-8-16/h2-4,9,14H,5-8,10H2,1H3,(H,15,17)
InChIKey:
ASYPUOLPLSHTQH-UHFFFAOYSA-N

Cite this record

CBID:35418 http://www.chembase.cn/molecule-35418.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-(3-methylphenyl)-2-(piperazin-1-yl)acetamide
IUPAC Traditional name
N-(3-methylphenyl)-2-(piperazin-1-yl)acetamide
Synonyms
N-(3-Methylphenyl)-2-piperazin-1-ylacetamide
MDL Number
MFCD09816096
PubChem SID
160998725
PubChem CID
17604588

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
038191 external link Add to cart Please log in.
Data Source Data ID
PubChem 17604588 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.513533  H Acceptors
H Donor LogD (pH = 5.5) -1.9411145 
LogD (pH = 7.4) -0.44006425  Log P 1.0799477 
Molar Refractivity 70.1466 cm3 Polarizability 26.665071 Å3
Polar Surface Area 44.37 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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