CID 51777818
PubChem CID
51777818
Structure
Molecular Formula
Status
Non-live
Molecular Weight
398.5 g/mol
Dates
- Create:2011-05-20
Chemical Structure Depiction
(2R)-2-[[2-(1,3-benzodioxol-5-yl)acetyl]-methylamino]-N-butyl-2-(4-hydroxyphenyl)acetamide
InChI=1S/C22H26N2O5/c1-3-4-11-23-22(27)21(16-6-8-17(25)9-7-16)24(2)20(26)13-15-5-10-18-19(12-15)29-14-28-18/h5-10,12,21,25H,3-4,11,13-14H2,1-2H3,(H,23,27)/t21-/m1/s1
QQQBDIIAFLIMQU-OAQYLSRUSA-N
CCCCNC(=O)[C@@H](C1=CC=C(C=C1)O)N(C)C(=O)CC2=CC3=C(C=C2)OCO3
C22H26N2O5
Property Name
Property Value
Reference
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
549
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
Old substance
CONTENTS