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Aprepitant Impurity 16

CAT: 1596-AR-A06910-01Size: 10 UnitsDry Ice: NoHazardous: No
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CAT#:1596-AR-A06910-01Size:10 Units
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CAS Number
638990-20-2
Synonyms
2,2'-Oxybis (4-benzylmorpholin-3-one)
Molecular Formula
C22H24N2O5
Molecular Weight
396.44
API Name
Aprepitant

Chemical Information

4-Benzyl-2-(4-benzyl-3-oxomorpholin-2-yl)oxymorpholin-3-one
CAS Number638990-20-2
PubChem CID85905719
IUPAC Name4-benzyl-2-(4-benzyl-3-oxomorpholin-2-yl)oxymorpholin-3-one
Molecular FormulaC22H24N2O5
Molecular Weight396.4
XLogP1.6
Topological Polar Surface Area68.3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count5
Rotatable Bond Count6
Heavy Atom Count29
Formal Charge0
Complexity511
SMILES
C1COC(C(=O)N1CC2=CC=CC=C2)OC3C(=O)N(CCO3)CC4=CC=CC=C4
InChI
InChI=1S/C22H24N2O5/c25-19-21(27-13-11-23(19)15-17-7-3-1-4-8-17)29-22-20(26)24(12-14-28-22)16-18-9-5-2-6-10-18/h1-10,21-22H,11-16H2
InChIKey
HHOLRMZDBOIWGY-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 4-Benzyl-2-(4-benzyl-3-oxomorpholin-2-yl)oxymorpholin-3-one
CAS: 638990-20-2
CID: 85905719
Formula: C22H24N2O5
MW: 396.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight396.4
XLogP31.6
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count5
Rotatable Bond Count6
Exact Mass396.16852187
Monoisotopic Mass396.16852187
Topological Polar Surface Area68.3 Ų
Heavy Atom Count29
Formal Charge0
Complexity511
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count2
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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