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CID 51777839

PubChem CID
51777839
Structure
CID 51777839_small.png
Molecular Formula
Status
Non-live
Molecular Weight
412.5 g/mol
Dates
  • Create:
    2011-05-20

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 51777839.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

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

2.1.2 InChI

InChI=1S/C23H28N2O5/c1-4-5-11-24-23(27)22(17-7-6-8-18(14-17)28-3)25(2)21(26)13-16-9-10-19-20(12-16)30-15-29-19/h6-10,12,14,22H,4-5,11,13,15H2,1-3H3,(H,24,27)/t22-/m0/s1

2.1.3 InChIKey

NIYQGMJRCGNGEN-QFIPXVFZSA-N

2.1.4 SMILES

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

2.2 Molecular Formula

C23H28N2O5

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
412.5 g/mol
Property Name
XLogP3-AA
Property Value
3.4
Property Name
Hydrogen Bond Donor Count
Property Value
1
Property Name
Hydrogen Bond Acceptor Count
Property Value
5
Property Name
Rotatable Bond Count
Property Value
9
Property Name
Exact Mass
Property Value
412.19982200 g/mol
Property Name
Monoisotopic Mass
Property Value
412.19982200 g/mol
Property Name
Topological Polar Surface Area
Property Value
77.1 A^2
Property Name
Heavy Atom Count
Property Value
30
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
572
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