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CID 51817546

PubChem CID
51817546
Structure
CID 51817546_small.png
Molecular Formula
Status
Non-live
Molecular Weight
429.6 g/mol
Dates
  • Create:
    2011-05-20

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 51817546.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

N-[(1R)-1-cyclohexyl-2-(cyclohexylamino)-2-oxoethyl]-4-nitro-N-propylbenzamide

2.1.2 InChI

InChI=1S/C24H35N3O4/c1-2-17-26(24(29)19-13-15-21(16-14-19)27(30)31)22(18-9-5-3-6-10-18)23(28)25-20-11-7-4-8-12-20/h13-16,18,20,22H,2-12,17H2,1H3,(H,25,28)/t22-/m1/s1

2.1.3 InChIKey

ZXFVPCXJQYCWGX-JOCHJYFZSA-N

2.1.4 SMILES

CCCN([C@H](C1CCCCC1)C(=O)NC2CCCCC2)C(=O)C3=CC=C(C=C3)[N+](=O)[O-]

2.2 Molecular Formula

C24H35N3O4

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
429.6 g/mol
Property Name
XLogP3-AA
Property Value
5.7
Property Name
Hydrogen Bond Donor Count
Property Value
1
Property Name
Hydrogen Bond Acceptor Count
Property Value
4
Property Name
Rotatable Bond Count
Property Value
7
Property Name
Exact Mass
Property Value
429.26275661 g/mol
Property Name
Monoisotopic Mass
Property Value
429.26275661 g/mol
Property Name
Topological Polar Surface Area
Property Value
95.2 A^2
Property Name
Heavy Atom Count
Property Value
31
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
600
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