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CID 28422744

PubChem CID
28422744
Structure
CID 28422744_small.png
Molecular Formula
Status
Non-live
Molecular Weight
292.40 g/mol
Dates
  • Create:
    2009-05-28

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 28422744.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

N-(3,4-dimethylphenyl)-2-[4-(2-hydroxyethyl)piperazin-1-ium-1-yl]acetamide

2.1.2 InChI

InChI=1S/C16H25N3O2/c1-13-3-4-15(11-14(13)2)17-16(21)12-19-7-5-18(6-8-19)9-10-20/h3-4,11,20H,5-10,12H2,1-2H3,(H,17,21)/p+1

2.1.3 InChIKey

FCPLTEMCEZTYTQ-UHFFFAOYSA-O

2.1.4 SMILES

CC1=C(C=C(C=C1)NC(=O)C[NH+]2CCN(CC2)CCO)C

2.2 Molecular Formula

C16H26N3O2+

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
292.40 g/mol
Property Name
XLogP3
Property Value
1.3
Property Name
Hydrogen Bond Donor Count
Property Value
3
Property Name
Hydrogen Bond Acceptor Count
Property Value
3
Property Name
Rotatable Bond Count
Property Value
5
Property Name
Exact Mass
Property Value
292.20250208 g/mol
Property Name
Monoisotopic Mass
Property Value
292.20250208 g/mol
Property Name
Topological Polar Surface Area
Property Value
57 A^2
Property Name
Heavy Atom Count
Property Value
21
Property Name
Formal Charge
Property Value
1
Property Name
Complexity
Property Value
329
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