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CID 47163709

PubChem CID
47163709
Structure
CID 47163709_small.png
Molecular Formula
Status
Non-live
Molecular Weight
277.32 g/mol
Dates
  • Create:
    2010-11-26

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 47163709.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

3-[(3-acetamidopropanoylamino)methyl]-N-methylbenzamide

2.1.2 InChI

InChI=1S/C14H19N3O3/c1-10(18)16-7-6-13(19)17-9-11-4-3-5-12(8-11)14(20)15-2/h3-5,8H,6-7,9H2,1-2H3,(H,15,20)(H,16,18)(H,17,19)

2.1.3 InChIKey

PUEGKXSXXOZGNO-UHFFFAOYSA-N

2.1.4 SMILES

CC(=O)NCCC(=O)NCC1=CC(=CC=C1)C(=O)NC

2.2 Molecular Formula

C14H19N3O3

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
277.32 g/mol
Property Name
XLogP3-AA
Property Value
-0.4
Property Name
Hydrogen Bond Donor Count
Property Value
3
Property Name
Hydrogen Bond Acceptor Count
Property Value
3
Property Name
Rotatable Bond Count
Property Value
6
Property Name
Exact Mass
Property Value
277.14264148 g/mol
Property Name
Monoisotopic Mass
Property Value
277.14264148 g/mol
Property Name
Topological Polar Surface Area
Property Value
87.3 A^2
Property Name
Heavy Atom Count
Property Value
20
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
358
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