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63551-23-5 molecular structure
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N-methyl-N-[4-oxo-4-(pyridin-3-yl)butyl]acetamide

ChemBase ID: 159358
Molecular Formular: C12H16N2O2
Molecular Mass: 220.26764
Monoisotopic Mass: 220.12117776
SMILES and InChIs

SMILES:
c1ccncc1C(=O)CCCN(C)C(=O)C
Canonical SMILES:
CC(=O)N(CCCC(=O)c1cccnc1)C
InChI:
InChI=1S/C12H16N2O2/c1-10(15)14(2)8-4-6-12(16)11-5-3-7-13-9-11/h3,5,7,9H,4,6,8H2,1-2H3
InChIKey:
LGXASLBSENSKLF-UHFFFAOYSA-N

Cite this record

CBID:159358 http://www.chembase.cn/molecule-159358.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-methyl-N-[4-oxo-4-(pyridin-3-yl)butyl]acetamide
IUPAC Traditional name
N-methyl-N-[4-oxo-4-(pyridin-3-yl)butyl]acetamide
Synonyms
N-Methyl-N-[4-oxo-4-(3-pyridinyl)butyl]acetamide
N-Methyl-N-(3-nicotinoylpropyl)acetamide
4-(Acetylmethylamino)-1-(3-pyridyl)-1-butanone
CAS Number
63551-23-5
PubChem SID
162253493
PubChem CID
4519261

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 4519261 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.705637  H Acceptors
H Donor LogD (pH = 5.5) -0.050559215 
LogD (pH = 7.4) -0.042812206  Log P -0.042712323 
Molar Refractivity 61.4585 cm3 Polarizability 23.586866 Å3
Polar Surface Area 50.27 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Ethanol expand Show data source
Methanol expand Show data source
Apperance
Brown-Yellow Oil expand Show data source
MSDS Link
Download expand Show data source
Purity
98% expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - A186585 external link
Used to add aroma to smoking tobacco

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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