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CID 45775477

PubChem CID
45775477
Structure
CID 45775477_small.png
Molecular Formula
Status
Non-live
Molecular Weight
392.5 g/mol
Dates
  • Create:
    2010-06-21

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 45775477.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

3-(4-tert-butylphenyl)-N-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]propanamide

2.1.2 InChI

InChI=1S/C25H32N2O2/c1-25(2,3)22-13-8-19(9-14-22)10-15-23(28)26-18-20-6-11-21(12-7-20)24(29)27-16-4-5-17-27/h6-9,11-14H,4-5,10,15-18H2,1-3H3,(H,26,28)

2.1.3 InChIKey

ROQAERLQDULEJA-UHFFFAOYSA-N

2.1.4 SMILES

CC(C)(C)C1=CC=C(C=C1)CCC(=O)NCC2=CC=C(C=C2)C(=O)N3CCCC3

2.2 Molecular Formula

C25H32N2O2

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
392.5 g/mol
Property Name
XLogP3-AA
Property Value
4.5
Property Name
Hydrogen Bond Donor Count
Property Value
1
Property Name
Hydrogen Bond Acceptor Count
Property Value
2
Property Name
Rotatable Bond Count
Property Value
7
Property Name
Exact Mass
Property Value
392.246378268 g/mol
Property Name
Monoisotopic Mass
Property Value
392.246378268 g/mol
Property Name
Topological Polar Surface Area
Property Value
49.4 A^2
Property Name
Heavy Atom Count
Property Value
29
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
532
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