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CID 39185762

PubChem CID
39185762
Structure
CID 39185762_small.png
Molecular Formula
Status
Non-live
Molecular Weight
312.4 g/mol
Dates
  • Create:
    2009-05-29

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 39185762.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

[2-[5-methyl-2-(3-phenylpropanoylamino)anilino]-2-oxoethyl]azanium

2.1.2 InChI

InChI=1S/C18H21N3O2/c1-13-7-9-15(16(11-13)21-18(23)12-19)20-17(22)10-8-14-5-3-2-4-6-14/h2-7,9,11H,8,10,12,19H2,1H3,(H,20,22)(H,21,23)/p+1

2.1.3 InChIKey

VAUFNPFIIVOAOR-UHFFFAOYSA-O

2.1.4 SMILES

CC1=CC(=C(C=C1)NC(=O)CCC2=CC=CC=C2)NC(=O)C[NH3+]

2.2 Molecular Formula

C18H22N3O2+

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
312.4 g/mol
Property Name
XLogP3-AA
Property Value
1.6
Property Name
Hydrogen Bond Donor Count
Property Value
3
Property Name
Hydrogen Bond Acceptor Count
Property Value
2
Property Name
Rotatable Bond Count
Property Value
6
Property Name
Exact Mass
Property Value
312.17120195 g/mol
Property Name
Monoisotopic Mass
Property Value
312.17120195 g/mol
Property Name
Topological Polar Surface Area
Property Value
85.8 A^2
Property Name
Heavy Atom Count
Property Value
23
Property Name
Formal Charge
Property Value
1
Property Name
Complexity
Property Value
394
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