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CID 47369138

PubChem CID
47369138
Structure
CID 47369138_small.png
Molecular Formula
Status
Non-live
Molecular Weight
263.33 g/mol
Dates
  • Create:
    2010-11-26

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 47369138.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

N-[2-(2,5-dimethoxyphenyl)ethyl]-2-methylcyclopropane-1-carboxamide

2.1.2 InChI

InChI=1S/C15H21NO3/c1-10-8-13(10)15(17)16-7-6-11-9-12(18-2)4-5-14(11)19-3/h4-5,9-10,13H,6-8H2,1-3H3,(H,16,17)

2.1.3 InChIKey

KVGMYSYXAPJECD-UHFFFAOYSA-N

2.1.4 SMILES

CC1CC1C(=O)NCCC2=C(C=CC(=C2)OC)OC

2.2 Molecular Formula

C15H21NO3

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
263.33 g/mol
Property Name
XLogP3-AA
Property Value
2.3
Property Name
Hydrogen Bond Donor Count
Property Value
1
Property Name
Hydrogen Bond Acceptor Count
Property Value
3
Property Name
Rotatable Bond Count
Property Value
6
Property Name
Exact Mass
Property Value
263.15214353 g/mol
Property Name
Monoisotopic Mass
Property Value
263.15214353 g/mol
Property Name
Topological Polar Surface Area
Property Value
47.6 A^2
Property Name
Heavy Atom Count
Property Value
19
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
308
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