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CID 52221411

PubChem CID
52221411
Structure
CID 52221411_small.png
Molecular Formula
Status
Non-live
Molecular Weight
318.4 g/mol
Dates
  • Create:
    2011-05-20

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 52221411.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-methyl-N-[(2S)-3-methyl-1-[(2S)-2-methylmorpholin-4-yl]-1-oxobutan-2-yl]benzamide

2.1.2 InChI

InChI=1S/C18H26N2O3/c1-12(2)16(18(22)20-9-10-23-14(4)11-20)19-17(21)15-8-6-5-7-13(15)3/h5-8,12,14,16H,9-11H2,1-4H3,(H,19,21)/t14-,16-/m0/s1

2.1.3 InChIKey

RQINKUUYKKSIDS-HOCLYGCPSA-N

2.1.4 SMILES

C[C@H]1CN(CCO1)C(=O)[C@H](C(C)C)NC(=O)C2=CC=CC=C2C

2.2 Molecular Formula

C18H26N2O3

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
318.4 g/mol
Property Name
XLogP3-AA
Property Value
2.5
Property Name
Hydrogen Bond Donor Count
Property Value
1
Property Name
Hydrogen Bond Acceptor Count
Property Value
3
Property Name
Rotatable Bond Count
Property Value
4
Property Name
Exact Mass
Property Value
318.19434270 g/mol
Property Name
Monoisotopic Mass
Property Value
318.19434270 g/mol
Property Name
Topological Polar Surface Area
Property Value
58.6 A^2
Property Name
Heavy Atom Count
Property Value
23
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
424
Property Name
Isotope Atom Count
Property Value
0
Property Name
Defined Atom Stereocenter Count
Property Value
2
Property Name
Undefined Atom Stereocenter Count
Property Value
0
Property Name
Defined Bond Stereocenter Count
Property Value
0
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Property Name
Covalently-Bonded Unit Count
Property Value
1
Property Name
Compound Is Canonicalized
Property Value
Yes

5 Information Sources

CONTENTS