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CID 44962441

PubChem CID
44962441
Structure
CID 44962441_small.png
Molecular Formula
Status
Non-live
Molecular Weight
364.2 g/mol
Dates
  • Create:
    2010-03-23

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 44962441.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

N-[2-[4-(2-chloroacetyl)piperazin-1-yl]ethyl]-4-fluorobenzamide;hydrochloride

2.1.2 InChI

InChI=1S/C15H19ClFN3O2.ClH/c16-11-14(21)20-9-7-19(8-10-20)6-5-18-15(22)12-1-3-13(17)4-2-12;/h1-4H,5-11H2,(H,18,22);1H

2.1.3 InChIKey

DKINGLSKUBCXDJ-UHFFFAOYSA-N

2.1.4 SMILES

C1CN(CCN1CCNC(=O)C2=CC=C(C=C2)F)C(=O)CCl.Cl

2.2 Molecular Formula

C15H20Cl2FN3O2

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
364.2 g/mol
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
5
Property Name
Exact Mass
Property Value
363.0916604 g/mol
Property Name
Monoisotopic Mass
Property Value
363.0916604 g/mol
Property Name
Topological Polar Surface Area
Property Value
52.7 A^2
Property Name
Heavy Atom Count
Property Value
23
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
381
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
2
Property Name
Compound Is Canonicalized
Property Value
Yes

5 Information Sources

CONTENTS