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CID 47423087

PubChem CID
47423087
Structure
CID 47423087_small.png
Molecular Formula
Status
Non-live
Molecular Weight
279.34 g/mol
Dates
  • Create:
    2010-11-26

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 47423087.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

N,N-diethyl-2-[[2-[methyl(pyrazin-2-yl)amino]acetyl]amino]acetamide

2.1.2 InChI

InChI=1S/C13H21N5O2/c1-4-18(5-2)13(20)9-16-12(19)10-17(3)11-8-14-6-7-15-11/h6-8H,4-5,9-10H2,1-3H3,(H,16,19)

2.1.3 InChIKey

LPBQOKIIVXTJCA-UHFFFAOYSA-N

2.1.4 SMILES

CCN(CC)C(=O)CNC(=O)CN(C)C1=NC=CN=C1

2.2 Molecular Formula

C13H21N5O2

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
279.34 g/mol
Property Name
XLogP3-AA
Property Value
-0.2
Property Name
Hydrogen Bond Donor Count
Property Value
1
Property Name
Hydrogen Bond Acceptor Count
Property Value
5
Property Name
Rotatable Bond Count
Property Value
7
Property Name
Exact Mass
Property Value
279.16952493 g/mol
Property Name
Monoisotopic Mass
Property Value
279.16952493 g/mol
Property Name
Topological Polar Surface Area
Property Value
78.4 A^2
Property Name
Heavy Atom Count
Property Value
20
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
320
Property Name
Isotope Atom Count
Property Value
0
Property Name
Defined Atom Stereocenter Count
Property Value
0
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