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CID 47330054

PubChem CID
47330054
Structure
CID 47330054_small.png
Molecular Formula
Status
Non-live
Molecular Weight
256.34 g/mol
Dates
  • Create:
    2010-11-26

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 47330054.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

3-[(carbamoylamino)methyl]-N-(2-methylpropyl)piperidine-1-carboxamide

2.1.2 InChI

InChI=1S/C12H24N4O2/c1-9(2)6-15-12(18)16-5-3-4-10(8-16)7-14-11(13)17/h9-10H,3-8H2,1-2H3,(H,15,18)(H3,13,14,17)

2.1.3 InChIKey

XRNPBKYTDIWARC-UHFFFAOYSA-N

2.1.4 SMILES

CC(C)CNC(=O)N1CCCC(C1)CNC(=O)N

2.2 Molecular Formula

C12H24N4O2

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
256.34 g/mol
Property Name
XLogP3-AA
Property Value
0.4
Property Name
Hydrogen Bond Donor Count
Property Value
3
Property Name
Hydrogen Bond Acceptor Count
Property Value
2
Property Name
Rotatable Bond Count
Property Value
4
Property Name
Exact Mass
Property Value
256.18992602 g/mol
Property Name
Monoisotopic Mass
Property Value
256.18992602 g/mol
Property Name
Topological Polar Surface Area
Property Value
87.5 A^2
Property Name
Heavy Atom Count
Property Value
18
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
294
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
1
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