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CID 51777808

PubChem CID
51777808
Structure
CID 51777808_small.png
Molecular Formula
Status
Non-live
Molecular Weight
398.5 g/mol
Dates
  • Create:
    2011-05-20

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 51777808.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2R)-2-[[2-(1,3-benzodioxol-5-yl)acetyl]-methylamino]-N-butyl-2-(3-hydroxyphenyl)acetamide

2.1.2 InChI

InChI=1S/C22H26N2O5/c1-3-4-10-23-22(27)21(16-6-5-7-17(25)13-16)24(2)20(26)12-15-8-9-18-19(11-15)29-14-28-18/h5-9,11,13,21,25H,3-4,10,12,14H2,1-2H3,(H,23,27)/t21-/m1/s1

2.1.3 InChIKey

HSQABQIMQJAFLD-OAQYLSRUSA-N

2.1.4 SMILES

CCCCNC(=O)[C@@H](C1=CC(=CC=C1)O)N(C)C(=O)CC2=CC3=C(C=C2)OCO3

2.2 Molecular Formula

C22H26N2O5

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
398.5 g/mol
Property Name
XLogP3-AA
Property Value
3.1
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
398.18417193 g/mol
Property Name
Monoisotopic Mass
Property Value
398.18417193 g/mol
Property Name
Topological Polar Surface Area
Property Value
88.1 A^2
Property Name
Heavy Atom Count
Property Value
29
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
557
Property Name
Isotope Atom Count
Property Value
0
Property Name
Defined Atom Stereocenter Count
Property Value
1
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