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CID 47473504

PubChem CID
47473504
Structure
CID 47473504_small.png
Molecular Formula
Status
Non-live
Molecular Weight
294.82 g/mol
Dates
  • Create:
    2010-11-26

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 47473504.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

3-chloro-N-[(1-propan-2-ylpiperidin-3-yl)methyl]benzamide

2.1.2 InChI

InChI=1S/C16H23ClN2O/c1-12(2)19-8-4-5-13(11-19)10-18-16(20)14-6-3-7-15(17)9-14/h3,6-7,9,12-13H,4-5,8,10-11H2,1-2H3,(H,18,20)

2.1.3 InChIKey

ZGKIGHWIQOWYGK-UHFFFAOYSA-N

2.1.4 SMILES

CC(C)N1CCCC(C1)CNC(=O)C2=CC(=CC=C2)Cl

2.2 Molecular Formula

C16H23ClN2O

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
294.82 g/mol
Property Name
XLogP3-AA
Property Value
3.4
Property Name
Hydrogen Bond Donor Count
Property Value
1
Property Name
Hydrogen Bond Acceptor Count
Property Value
2
Property Name
Rotatable Bond Count
Property Value
4
Property Name
Exact Mass
Property Value
294.1498911 g/mol
Property Name
Monoisotopic Mass
Property Value
294.1498911 g/mol
Property Name
Topological Polar Surface Area
Property Value
32.3 A^2
Property Name
Heavy Atom Count
Property Value
20
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
322
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
1
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