An official website of the United States government

CID 45014811

PubChem CID
45014811
Structure
CID 45014811_small.png
Molecular Formula
Status
Non-live
Molecular Weight
445.0 g/mol
Dates
  • Create:
    2010-03-26

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 45014811.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

1-[(4-chlorophenyl)methyl]-N-[1-(3,4-diethoxyphenyl)ethyl]piperidine-4-carboxamide

2.1.2 InChI

InChI=1S/C25H33ClN2O3/c1-4-30-23-11-8-21(16-24(23)31-5-2)18(3)27-25(29)20-12-14-28(15-13-20)17-19-6-9-22(26)10-7-19/h6-11,16,18,20H,4-5,12-15,17H2,1-3H3,(H,27,29)

2.1.3 InChIKey

YBERMLWWFRGPNX-UHFFFAOYSA-N

2.1.4 SMILES

CCOC1=C(C=C(C=C1)C(C)NC(=O)C2CCN(CC2)CC3=CC=C(C=C3)Cl)OCC

2.2 Molecular Formula

C25H33ClN2O3

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
445.0 g/mol
Property Name
XLogP3-AA
Property Value
4.7
Property Name
Hydrogen Bond Donor Count
Property Value
1
Property Name
Hydrogen Bond Acceptor Count
Property Value
4
Property Name
Rotatable Bond Count
Property Value
9
Property Name
Exact Mass
Property Value
444.2179706 g/mol
Property Name
Monoisotopic Mass
Property Value
444.2179706 g/mol
Property Name
Topological Polar Surface Area
Property Value
50.8 A^2
Property Name
Heavy Atom Count
Property Value
31
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
533
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