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CID 39193068

PubChem CID
39193068
Structure
CID 39193068_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 39193068.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

[4-[2-[3-(4-methylphenyl)propanoylamino]anilino]-4-oxobutyl]azanium

2.1.2 InChI

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

2.1.3 InChIKey

DEPCNJGMVBHTEX-UHFFFAOYSA-O

2.1.4 SMILES

CC1=CC=C(C=C1)CCC(=O)NC2=CC=CC=C2NC(=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
419
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