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CID 30111045

PubChem CID
30111045
Structure
CID 30111045_small.png
Molecular Formula
Status
Non-live
Molecular Weight
276.37 g/mol
Dates
  • Create:
    2009-05-28

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 30111045.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

3-amino-N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-4-methoxybenzamide

2.1.2 InChI

InChI=1S/C16H24N2O2/c1-10-5-4-6-14(11(10)2)18-16(19)12-7-8-15(20-3)13(17)9-12/h7-11,14H,4-6,17H2,1-3H3,(H,18,19)/t10-,11-,14+/m0/s1

2.1.3 InChIKey

HYTQOTUDFXWHMK-COPLHBTASA-N

2.1.4 SMILES

C[C@H]1CCC[C@H]([C@H]1C)NC(=O)C2=CC(=C(C=C2)OC)N

2.2 Molecular Formula

C16H24N2O2

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
276.37 g/mol
Property Name
XLogP3-AA
Property Value
3.2
Property Name
Hydrogen Bond Donor Count
Property Value
2
Property Name
Hydrogen Bond Acceptor Count
Property Value
3
Property Name
Rotatable Bond Count
Property Value
3
Property Name
Exact Mass
Property Value
276.183778013 g/mol
Property Name
Monoisotopic Mass
Property Value
276.183778013 g/mol
Property Name
Topological Polar Surface Area
Property Value
64.4 A^2
Property Name
Heavy Atom Count
Property Value
20
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
334
Property Name
Isotope Atom Count
Property Value
0
Property Name
Defined Atom Stereocenter Count
Property Value
3
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