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155512-49-5 | Benzeneacetamide, 3,4-dichloro-N-[(1S)-1-(3-isothiocyanatophenyl)-2-(1-pyrrolidinyl)ethyl]-N-methyl-
CAS No: 155512-49-5 Catalog No: AG001NZD MDL No:
Product Description
Catalog Number:
AG001NZD
Chemical Name:
Benzeneacetamide, 3,4-dichloro-N-[(1S)-1-(3-isothiocyanatophenyl)-2-(1-pyrrolidinyl)ethyl]-N-methyl-
CAS Number:
155512-49-5
Molecular Formula:
C22H23Cl2N3OS
Molecular Weight:
448.4085
IUPAC Name:
2-(3,4-dichlorophenyl)-N-[(1S)-1-(3-isothiocyanatophenyl)-2-pyrrolidin-1-ylethyl]-N-methylacetamide
InChI:
InChI=1S/C22H23Cl2N3OS/c1-26(22(28)12-16-7-8-19(23)20(24)11-16)21(14-27-9-2-3-10-27)17-5-4-6-18(13-17)25-15-29/h4-8,11,13,21H,2-3,9-10,12,14H2,1H3/t21-/m1/s1
InChI Key:
BNAKCEFXXMHXDQ-OAQYLSRUSA-N
SMILES:
S=C=Nc1cccc(c1)[C@H](N(C(=O)Cc1ccc(c(c1)Cl)Cl)C)CN1CCCC1
Properties
Complexity:
595
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
1
Defined Bond Stereocenter Count:
0
Exact Mass:
447.094g/mol
Formal Charge:
0
Heavy Atom Count:
29
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
448.406g/mol
Monoisotopic Mass:
447.094g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
68A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
6
Literature
| Title | Journal |
|---|---|
| Comparison of the kappa-opioid receptor antagonist DIPPA in tests of anxiety-like behavior between Wistar Kyoto and Sprague Dawley rats. | Psychopharmacology 20100601 |
| Effects of the long-lasting kappa opioid 2-(3,4-dichlorophenyl)-N-methyl-N-[(1S)-1-(3-isothiocyanatophenyl)-2-(1-pyrrolidinyl) ethyl] acetamide in a drug discrimination and warm water tail-withdrawal procedure. | Behavioural pharmacology 20051201 |
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