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CID 49451348

PubChem CID
49451348
Structure
CID 49451348_small.png
Molecular Formula
Status
Non-live
Molecular Weight
346.2 g/mol
Dates
  • Create:
    2010-11-26

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 49451348.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

4-[3-(2,6-dichloroanilino)-3-oxopropyl]morpholine-2-carboxamide

2.1.2 InChI

InChI=1S/C14H17Cl2N3O3/c15-9-2-1-3-10(16)13(9)18-12(20)4-5-19-6-7-22-11(8-19)14(17)21/h1-3,11H,4-8H2,(H2,17,21)(H,18,20)

2.1.3 InChIKey

MWKFYVBZLBXIFA-UHFFFAOYSA-N

2.1.4 SMILES

C1COC(CN1CCC(=O)NC2=C(C=CC=C2Cl)Cl)C(=O)N

2.2 Molecular Formula

C14H17Cl2N3O3

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
346.2 g/mol
Property Name
XLogP3-AA
Property Value
0.9
Property Name
Hydrogen Bond Donor Count
Property Value
2
Property Name
Hydrogen Bond Acceptor Count
Property Value
4
Property Name
Rotatable Bond Count
Property Value
5
Property Name
Exact Mass
Property Value
345.0646968 g/mol
Property Name
Monoisotopic Mass
Property Value
345.0646968 g/mol
Property Name
Topological Polar Surface Area
Property Value
84.7 A^2
Property Name
Heavy Atom Count
Property Value
22
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
401
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