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84260-62-8 | 1,2-Benzisoxazole-3-acetonitrile,a-[[2-[2-(1-piperidinyl)ethyl]phenyl]methylene]-,monohydrochloride, (aE)- (9CI)
CAS No: 84260-62-8 Catalog No: AG0056QC MDL No:
Product Description
Catalog Number:
AG0056QC
Chemical Name:
1,2-Benzisoxazole-3-acetonitrile,a-[[2-[2-(1-piperidinyl)ethyl]phenyl]methylene]-,monohydrochloride, (aE)- (9CI)
CAS Number:
84260-62-8
Molecular Formula:
C23H23N3O2
Molecular Weight:
373.4476
IUPAC Name:
2-(1,2-benzoxazol-3-yl)-3-[2-(2-piperidin-1-ylethoxy)phenyl]prop-2-enenitrile
InChI:
InChI=1S/C23H23N3O2/c24-17-19(23-20-9-3-5-11-22(20)28-25-23)16-18-8-2-4-10-21(18)27-15-14-26-12-6-1-7-13-26/h2-5,8-11,16H,1,6-7,12-15H2
InChI Key:
IWUZCKYZKUGJOZ-UHFFFAOYSA-N
SMILES:
N#CC(=Cc1ccccc1OCCN1CCCCC1)c1noc2c1cccc2
Properties
Complexity:
578
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
373.179g/mol
Formal Charge:
0
Heavy Atom Count:
28
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
373.456g/mol
Monoisotopic Mass:
373.179g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
62.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
1
XLogP3:
4.4
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