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CID 44962515

PubChem CID
44962515
Structure
CID 44962515_small.png
Molecular Formula
Status
Non-live
Molecular Weight
451.9 g/mol
Dates
  • Create:
    2010-03-23

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 44962515.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

4-fluoro-N-[2-[4-[2-(3-methoxyphenoxy)acetyl]piperazin-1-yl]ethyl]benzamide;hydrochloride

2.1.2 InChI

InChI=1S/C22H26FN3O4.ClH/c1-29-19-3-2-4-20(15-19)30-16-21(27)26-13-11-25(12-14-26)10-9-24-22(28)17-5-7-18(23)8-6-17;/h2-8,15H,9-14,16H2,1H3,(H,24,28);1H

2.1.3 InChIKey

XZEZXJYKWODIKX-UHFFFAOYSA-N

2.1.4 SMILES

COC1=CC(=CC=C1)OCC(=O)N2CCN(CC2)CCNC(=O)C3=CC=C(C=C3)F.Cl

2.2 Molecular Formula

C22H27ClFN3O4

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
451.9 g/mol
Property Name
Hydrogen Bond Donor Count
Property Value
2
Property Name
Hydrogen Bond Acceptor Count
Property Value
6
Property Name
Rotatable Bond Count
Property Value
8
Property Name
Exact Mass
Property Value
451.1674122 g/mol
Property Name
Monoisotopic Mass
Property Value
451.1674122 g/mol
Property Name
Topological Polar Surface Area
Property Value
71.1 A^2
Property Name
Heavy Atom Count
Property Value
31
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
549
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