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CID 42266287

PubChem CID
42266287
Structure
CID 42266287_small.png
Molecular Formula
Status
Non-live
Molecular Weight
370.5 g/mol
Dates
  • Create:
    2009-05-30

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 42266287.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-(4-methoxyphenoxy)-N-[2-(4-phenylpiperazin-1-ium-1-yl)ethyl]acetamide

2.1.2 InChI

InChI=1S/C21H27N3O3/c1-26-19-7-9-20(10-8-19)27-17-21(25)22-11-12-23-13-15-24(16-14-23)18-5-3-2-4-6-18/h2-10H,11-17H2,1H3,(H,22,25)/p+1

2.1.3 InChIKey

SJVBVZJNOGIAEK-UHFFFAOYSA-O

2.1.4 SMILES

COC1=CC=C(C=C1)OCC(=O)NCC[NH+]2CCN(CC2)C3=CC=CC=C3

2.2 Molecular Formula

C21H28N3O3+

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
370.5 g/mol
Property Name
XLogP3-AA
Property Value
2.8
Property Name
Hydrogen Bond Donor Count
Property Value
2
Property Name
Hydrogen Bond Acceptor Count
Property Value
4
Property Name
Rotatable Bond Count
Property Value
8
Property Name
Exact Mass
Property Value
370.21306676 g/mol
Property Name
Monoisotopic Mass
Property Value
370.21306676 g/mol
Property Name
Topological Polar Surface Area
Property Value
55.2 A^2
Property Name
Heavy Atom Count
Property Value
27
Property Name
Formal Charge
Property Value
1
Property Name
Complexity
Property Value
426
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