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CID 45729287

PubChem CID
45729287
Structure
CID 45729287_small.png
Molecular Formula
Status
Non-live
Molecular Weight
248.32 g/mol
Dates
  • Create:
    2010-06-21

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 45729287.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

3-methyl-N-[1-oxo-1-(propylamino)propan-2-yl]benzamide

2.1.2 InChI

InChI=1S/C14H20N2O2/c1-4-8-15-13(17)11(3)16-14(18)12-7-5-6-10(2)9-12/h5-7,9,11H,4,8H2,1-3H3,(H,15,17)(H,16,18)

2.1.3 InChIKey

BOVMLXJYRYQDIL-UHFFFAOYSA-N

2.1.4 SMILES

CCCNC(=O)C(C)NC(=O)C1=CC=CC(=C1)C

2.2 Molecular Formula

C14H20N2O2

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
248.32 g/mol
Property Name
XLogP3-AA
Property Value
2.2
Property Name
Hydrogen Bond Donor Count
Property Value
2
Property Name
Hydrogen Bond Acceptor Count
Property Value
2
Property Name
Rotatable Bond Count
Property Value
5
Property Name
Exact Mass
Property Value
248.152477885 g/mol
Property Name
Monoisotopic Mass
Property Value
248.152477885 g/mol
Property Name
Topological Polar Surface Area
Property Value
58.2 A^2
Property Name
Heavy Atom Count
Property Value
18
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
292
Property Name
Isotope Atom Count
Property Value
0
Property Name
Defined Atom Stereocenter Count
Property Value
0
Property Name
Undefined Atom Stereocenter Count
Property Value
1
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