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CID 39193716

PubChem CID
39193716
Structure
CID 39193716_small.png
Molecular Formula
Status
Non-live
Molecular Weight
340.4 g/mol
Dates
  • Create:
    2009-05-29

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 39193716.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

[4-[5-methyl-2-(3-phenylpropanoylamino)anilino]-4-oxobutyl]azanium

2.1.2 InChI

InChI=1S/C20H25N3O2/c1-15-9-11-17(18(14-15)23-19(24)8-5-13-21)22-20(25)12-10-16-6-3-2-4-7-16/h2-4,6-7,9,11,14H,5,8,10,12-13,21H2,1H3,(H,22,25)(H,23,24)/p+1

2.1.3 InChIKey

QKUXUSISNQILEQ-UHFFFAOYSA-O

2.1.4 SMILES

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

2.2 Molecular Formula

C20H26N3O2+

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
340.4 g/mol
Property Name
XLogP3-AA
Property Value
1.9
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
8
Property Name
Exact Mass
Property Value
340.20250208 g/mol
Property Name
Monoisotopic Mass
Property Value
340.20250208 g/mol
Property Name
Topological Polar Surface Area
Property Value
85.8 A^2
Property Name
Heavy Atom Count
Property Value
25
Property Name
Formal Charge
Property Value
1
Property Name
Complexity
Property Value
421
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