(E)-N-(3-(3-(Dimethylamino)acryloyl)phenyl)acetamide - CAS 1227694-86-1

Catalog:	BB067292
Product Name:	(E)-N-(3-(3-(Dimethylamino)acryloyl)phenyl)acetamide
CAS:	1227694-86-1
Synonyms:	N-[3-[(2E)-3-(Dimethylamino)-1-oxo-2-propen-1-yl]phenyl]-acetamide

Technical Data

IUPAC Name:	N-[3-[(E)-3-(dimethylamino)prop-2-enoyl]phenyl]acetamide
Description:	(E)-N-(3-(3-(Dimethylamino)acryloyl)phenyl)acetamide is a reactant used in the synthesis of the impurities of Zaleplon (Z145000), a selective non-benzodiazepine GABAA receptor agonist.
Molecular Weight:	232.28
Molecular Formula:	C13H16N2O2
Canonical SMILES:	CC(=O)NC1=CC=CC(=C1)C(=O)C=CN(C)C
InChI:	InChI=1S/C13H16N2O2/c1-10(16)14-12-6-4-5-11(9-12)13(17)7-8-15(2)3/h4-9H,1-3H3,(H,14,16)/b8-7+
InChI Key:	AIWCFDGABJPHDI-BQYQJAHWSA-N
References:	Radi, S., et. al. J. Heterocyclic Chem., 47, 276 (2010); Allen, D., et al. Eur. J. Clin. Pharmacol., 45, 313 (1993); Beer, B., et al. J. Clin. Pharmacol., 34, 335 (1994); Rosen, A.S., et al. Biopharm. Drug Dispos., 20, 171 (1999); Elie, R., et al. J. Clin. Psychiatry, 60, 536 (1999); Heydorn, W.E., et al. Expert Opin. Invest. Drugs, 9, 841 (2000).

Complexity:	311
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	1
Exact Mass:	232.121177757
Formal Charge:	0
Heavy Atom Count:	17
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	232.121177757
Rotatable Bond Count:	4
Topological Polar Surface Area:	49.4Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.4