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Edoxaban Ethanediamide Impurity

CAT: 1596-AR-E08893-04Size: 150Dry Ice: NoHazardous: No
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CAS Number
480452-37-7
Synonyms
N1- ((1S,2R,4S) -2-Amino-4- (dimethylcarbamoyl) cyclohexyl) -N2- (5-chloropyridin-2-yl) oxalamide; N-[ (1S,2R,4S) -2-amino-4-[ (dimethylamino) carbonyl]cyclohexyl]-N′- (5-chloro-2-pyridinyl) ; N1-[ (1S,2R,4S) -2-Amino-4-[ (dimethylamino) carbonyl]cyclohexyl]-N2- (5-chloropyridin-2-yl) ethanediamide; Edoxaban Impurity 3 Monomer
Molecular Formula
C16H22ClN5O3
Molecular Weight
367.83
API Name
Edoxaban

Chemical Information

N1-((1S,2R,4S)-2-amino-4-(dimethylcarbamoyl)cyclohexyl)-N2-(5-chloropyridin-2-yl)oxalamide
CAS Number480452-37-7
PubChem CID59676986
IUPAC NameN-[(1S,2R,4S)-2-amino-4-(dimethylcarbamoyl)cyclohexyl]-N'-(5-chloro-2-pyridinyl)oxamide
Molecular FormulaC16H22ClN5O3
Molecular Weight367.8
XLogP0.2
Topological Polar Surface Area117
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count5
Rotatable Bond Count3
Heavy Atom Count25
Formal Charge0
Complexity516
SMILES
CN(C)C(=O)[C@H]1CC[C@@H]([C@@H](C1)N)NC(=O)C(=O)NC2=NC=C(C=C2)Cl
InChI
InChI=1S/C16H22ClN5O3/c1-22(2)16(25)9-3-5-12(11(18)7-9)20-14(23)15(24)21-13-6-4-10(17)8-19-13/h4,6,8-9,11-12H,3,5,7,18H2,1-2H3,(H,20,23)(H,19,21,24)/t9-,11+,12-/m0/s1
InChIKey
IZABLUDXAWYTNU-WCQGTBRESA-N
Chemical Structure
2D Structure
2D structure of N1-((1S,2R,4S)-2-amino-4-(dimethylcarbamoyl)cyclohexyl)-N2-(5-chloropyridin-2-yl)oxalamide
CAS: 480452-37-7
CID: 59676986
Formula: C16H22ClN5O3
MW: 367.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight367.8
XLogP30.2
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count5
Rotatable Bond Count3
Exact Mass367.1411173
Monoisotopic Mass367.1411173
Topological Polar Surface Area117 Ų
Heavy Atom Count25
Formal Charge0
Complexity516
Isotope Atom Count0
Defined Atom Stereocenter Count3
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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