Home > Compound List > Compound details
6168-76-9 molecular structure
click picture or here to close

(2E)-N-[1-(dimethylcarbamoyl)propyl]-N-ethylbut-2-enamide

ChemBase ID: 165038
Molecular Formular: C12H22N2O2
Molecular Mass: 226.31528
Monoisotopic Mass: 226.16812795
SMILES and InChIs

SMILES:
N(C(C(=O)N(C)C)CC)(C(=O)/C=C/C)CC
Canonical SMILES:
C/C=C/C(=O)N(C(C(=O)N(C)C)CC)CC
InChI:
InChI=1S/C12H22N2O2/c1-6-9-11(15)14(8-3)10(7-2)12(16)13(4)5/h6,9-10H,7-8H2,1-5H3/b9-6+
InChIKey:
LSAMUAYPDHUBQD-RMKNXTFCSA-N

Cite this record

CBID:165038 http://www.chembase.cn/molecule-165038.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2E)-N-[1-(dimethylcarbamoyl)propyl]-N-ethylbut-2-enamide
IUPAC Traditional name
crotetamide
Synonyms
N-[1-[(Dimethylamino)carbonyl]propyl]-N-ethyl-2-butenamide
Crotetamide
Crotethamid
Ethylbutamide
α-(N'-Crotonyl-N'-ethylamino)-N,N-dimethylbutyramide
Crotethamide
CAS Number
6168-76-9
PubChem SID
162259171
PubChem CID
5368010

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC C818500 external link Add to cart
PubChem 5368010 external link
Data Source Data ID Price
TRC
C818500 external link Add to cart Please log in.
Data Source Data ID
PubChem 5368010 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 19.259533  H Acceptors
H Donor LogD (pH = 5.5) 1.1264069 
LogD (pH = 7.4) 1.1264783  Log P 1.1264793 
Molar Refractivity 66.0472 cm3 Polarizability 25.0093 Å3
Polar Surface Area 40.62 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Chloroform expand Show data source
Methanol expand Show data source
Apperance
Pale Yellow Oil expand Show data source
Storage Condition
-20°C Freezer expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - C818500 external link
Analgesic; combination as respiratory stimulant.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • De Cock, K., et al.: J. Anal. Toxicol., 27, 106 (2003)
  • • Marchi, I., et al.: J. Pharm. Biomed. Anal., 49, 459 (2003)
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle