An official website of the United States government

CID 51748792

PubChem CID
51748792
Structure
CID 51748792_small.png
Molecular Formula
Status
Non-live
Molecular Weight
396.5 g/mol
Dates
  • Create:
    2011-05-20

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 51748792.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

N-[(1R)-2-(butylamino)-1-cyclohexyl-2-oxoethyl]-N-(furan-2-ylmethyl)benzamide

2.1.2 InChI

InChI=1S/C24H32N2O3/c1-2-3-16-25-23(27)22(19-11-6-4-7-12-19)26(18-21-15-10-17-29-21)24(28)20-13-8-5-9-14-20/h5,8-10,13-15,17,19,22H,2-4,6-7,11-12,16,18H2,1H3,(H,25,27)/t22-/m1/s1

2.1.3 InChIKey

RKWBKDGPCKNWGW-JOCHJYFZSA-N

2.1.4 SMILES

CCCCNC(=O)[C@@H](C1CCCCC1)N(CC2=CC=CO2)C(=O)C3=CC=CC=C3

2.2 Molecular Formula

C24H32N2O3

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
396.5 g/mol
Property Name
XLogP3-AA
Property Value
5
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
9
Property Name
Exact Mass
Property Value
396.24129289 g/mol
Property Name
Monoisotopic Mass
Property Value
396.24129289 g/mol
Property Name
Topological Polar Surface Area
Property Value
62.6 A^2
Property Name
Heavy Atom Count
Property Value
29
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
512
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