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CID 44734746

PubChem CID
44734746
Structure
CID 44734746_small.png
Molecular Formula
Status
Non-live
Molecular Weight
429.6 g/mol
Dates
  • Create:
    2010-03-14

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 44734746.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

N-[2-(2-methoxyphenyl)ethyl]-2-(2-methylhexanoyl)-2,8-diazaspiro[4.5]decane-4-carboxamide

2.1.2 InChI

InChI=1S/C25H39N3O3/c1-4-5-8-19(2)24(30)28-17-21(25(18-28)12-15-26-16-13-25)23(29)27-14-11-20-9-6-7-10-22(20)31-3/h6-7,9-10,19,21,26H,4-5,8,11-18H2,1-3H3,(H,27,29)

2.1.3 InChIKey

FTKJRTSBCNSIQY-UHFFFAOYSA-N

2.1.4 SMILES

CCCCC(C)C(=O)N1CC(C2(C1)CCNCC2)C(=O)NCCC3=CC=CC=C3OC

2.2 Molecular Formula

C25H39N3O3

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
429.6 g/mol
Property Name
XLogP3-AA
Property Value
3.4
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
9
Property Name
Exact Mass
Property Value
429.29914211 g/mol
Property Name
Monoisotopic Mass
Property Value
429.29914211 g/mol
Property Name
Topological Polar Surface Area
Property Value
70.7 A^2
Property Name
Heavy Atom Count
Property Value
31
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
591
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