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CID 40598498

PubChem CID
40598498
Structure
CID 40598498_small.png
Molecular Formula
Status
Non-live
Molecular Weight
344.5 g/mol
Dates
  • Create:
    2009-05-30

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 40598498.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

N-[4-[(2-piperidin-1-ium-1-ylacetyl)amino]phenyl]cyclohexanecarboxamide

2.1.2 InChI

InChI=1S/C20H29N3O2/c24-19(15-23-13-5-2-6-14-23)21-17-9-11-18(12-10-17)22-20(25)16-7-3-1-4-8-16/h9-12,16H,1-8,13-15H2,(H,21,24)(H,22,25)/p+1

2.1.3 InChIKey

BEBNBJFWEGCZNG-UHFFFAOYSA-O

2.1.4 SMILES

C1CCC(CC1)C(=O)NC2=CC=C(C=C2)NC(=O)C[NH+]3CCCCC3

2.2 Molecular Formula

C20H30N3O2+

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
344.5 g/mol
Property Name
XLogP3
Property Value
4.1
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
5
Property Name
Exact Mass
Property Value
344.23380221 g/mol
Property Name
Monoisotopic Mass
Property Value
344.23380221 g/mol
Property Name
Topological Polar Surface Area
Property Value
62.6 A^2
Property Name
Heavy Atom Count
Property Value
25
Property Name
Formal Charge
Property Value
1
Property Name
Complexity
Property Value
434
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