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CID 44734776

PubChem CID
44734776
Structure
CID 44734776_small.png
Molecular Formula
Status
Non-live
Molecular Weight
403.5 g/mol
Dates
  • Create:
    2010-03-14

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 44734776.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

N-[2-(2-methoxyphenyl)ethyl]-2-(3-methoxypropanoyl)-2,8-diazaspiro[4.5]decane-4-carboxamide

2.1.2 InChI

InChI=1S/C22H33N3O4/c1-28-14-8-20(26)25-15-18(22(16-25)9-12-23-13-10-22)21(27)24-11-7-17-5-3-4-6-19(17)29-2/h3-6,18,23H,7-16H2,1-2H3,(H,24,27)

2.1.3 InChIKey

DWKXYVOMGDTYTE-UHFFFAOYSA-N

2.1.4 SMILES

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

2.2 Molecular Formula

C22H33N3O4

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
403.5 g/mol
Property Name
XLogP3-AA
Property Value
0.7
Property Name
Hydrogen Bond Donor Count
Property Value
2
Property Name
Hydrogen Bond Acceptor Count
Property Value
5
Property Name
Rotatable Bond Count
Property Value
8
Property Name
Exact Mass
Property Value
403.24710654 g/mol
Property Name
Monoisotopic Mass
Property Value
403.24710654 g/mol
Property Name
Topological Polar Surface Area
Property Value
79.9 A^2
Property Name
Heavy Atom Count
Property Value
29
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
550
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