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CID 47234979

PubChem CID
47234979
Structure
CID 47234979_small.png
Molecular Formula
Status
Non-live
Molecular Weight
297.78 g/mol
Dates
  • Create:
    2010-11-26

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 47234979.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

4-acetamido-N-[3-chloro-2-(dimethylamino)phenyl]butanamide

2.1.2 InChI

InChI=1S/C14H20ClN3O2/c1-10(19)16-9-5-8-13(20)17-12-7-4-6-11(15)14(12)18(2)3/h4,6-7H,5,8-9H2,1-3H3,(H,16,19)(H,17,20)

2.1.3 InChIKey

RJQOXVWZYRVZNC-UHFFFAOYSA-N

2.1.4 SMILES

CC(=O)NCCCC(=O)NC1=C(C(=CC=C1)Cl)N(C)C

2.2 Molecular Formula

C14H20ClN3O2

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
297.78 g/mol
Property Name
XLogP3-AA
Property Value
1.5
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
6
Property Name
Exact Mass
Property Value
297.1244046 g/mol
Property Name
Monoisotopic Mass
Property Value
297.1244046 g/mol
Property Name
Topological Polar Surface Area
Property Value
61.4 A^2
Property Name
Heavy Atom Count
Property Value
20
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
336
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
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