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CID 46062985

PubChem CID
46062985
Structure
CID 46062985_small.png
Molecular Formula
Status
Non-live
Molecular Weight
442.6 g/mol
Dates
  • Create:
    2010-06-22

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 46062985.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

N-cyclohexyl-N-[[1-(furan-2-ylmethyl)-4-phenylpyrrolidin-3-yl]methyl]benzamide

2.1.2 InChI

InChI=1S/C29H34N2O2/c32-29(24-13-6-2-7-14-24)31(26-15-8-3-9-16-26)20-25-19-30(21-27-17-10-18-33-27)22-28(25)23-11-4-1-5-12-23/h1-2,4-7,10-14,17-18,25-26,28H,3,8-9,15-16,19-22H2

2.1.3 InChIKey

WFTNRNHQWOMVDI-UHFFFAOYSA-N

2.1.4 SMILES

C1CCC(CC1)N(CC2CN(CC2C3=CC=CC=C3)CC4=CC=CO4)C(=O)C5=CC=CC=C5

2.2 Molecular Formula

C29H34N2O2

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
442.6 g/mol
Property Name
XLogP3-AA
Property Value
5.6
Property Name
Hydrogen Bond Donor Count
Property Value
0
Property Name
Hydrogen Bond Acceptor Count
Property Value
3
Property Name
Rotatable Bond Count
Property Value
7
Property Name
Exact Mass
Property Value
442.262028332 g/mol
Property Name
Monoisotopic Mass
Property Value
442.262028332 g/mol
Property Name
Topological Polar Surface Area
Property Value
36.7 A^2
Property Name
Heavy Atom Count
Property Value
33
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
607
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
2
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