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CID 47412582

PubChem CID
47412582
Structure
CID 47412582_small.png
Molecular Formula
Status
Non-live
Molecular Weight
278.35 g/mol
Dates
  • Create:
    2010-11-26

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 47412582.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

N-[2-[methyl-[2-(2-methylphenoxy)ethyl]amino]-2-oxoethyl]propanamide

2.1.2 InChI

InChI=1S/C15H22N2O3/c1-4-14(18)16-11-15(19)17(3)9-10-20-13-8-6-5-7-12(13)2/h5-8H,4,9-11H2,1-3H3,(H,16,18)

2.1.3 InChIKey

FHWWKNVCJBRODQ-UHFFFAOYSA-N

2.1.4 SMILES

CCC(=O)NCC(=O)N(C)CCOC1=CC=CC=C1C

2.2 Molecular Formula

C15H22N2O3

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
278.35 g/mol
Property Name
XLogP3-AA
Property Value
1.6
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
7
Property Name
Exact Mass
Property Value
278.16304257 g/mol
Property Name
Monoisotopic Mass
Property Value
278.16304257 g/mol
Property Name
Topological Polar Surface Area
Property Value
58.6 A^2
Property Name
Heavy Atom Count
Property Value
20
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
320
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
0
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