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122407-13-0 | Benzeneacetamide, 4,5-dichloro-2-isothiocyanato-N-methyl-N-[2-(1-pyrrolidinyl)cyclohexyl]-, (1S-trans)- (9CI)
CAS No: 122407-13-0 Catalog No: AG00177F MDL No:
Product Description
Catalog Number:
AG00177F
Chemical Name:
Benzeneacetamide, 4,5-dichloro-2-isothiocyanato-N-methyl-N-[2-(1-pyrrolidinyl)cyclohexyl]-, (1S-trans)- (9CI)
CAS Number:
122407-13-0
Molecular Formula:
C20H25Cl2N3OS
Molecular Weight:
426.4030
IUPAC Name:
2-(4,5-dichloro-2-isothiocyanatophenyl)-N-methyl-N-(2-pyrrolidin-1-ylcyclohexyl)acetamide
InChI:
InChI=1S/C20H25Cl2N3OS/c1-24(18-6-2-3-7-19(18)25-8-4-5-9-25)20(26)11-14-10-15(21)16(22)12-17(14)23-13-27/h10,12,18-19H,2-9,11H2,1H3
InChI Key:
SPEPFQRDPVNKTR-UHFFFAOYSA-N
SMILES:
S=C=Nc1cc(Cl)c(cc1CC(=O)N([C@H]1CCCC[C@@H]1N1CCCC1)C)Cl
Properties
Complexity:
565
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
425.11g/mol
Formal Charge:
0
Heavy Atom Count:
27
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
426.4g/mol
Monoisotopic Mass:
425.11g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
68A^2
Undefined Atom Stereocenter Count:
2
Undefined Bond Stereocenter Count:
0
XLogP3:
5.8
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