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CID 46062521

PubChem CID
46062521
Structure
CID 46062521_small.png
Molecular Formula
Status
Non-live
Molecular Weight
346.8 g/mol
Dates
  • Create:
    2010-06-22

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 46062521.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

1-(3-chloro-4-methylphenyl)-N-(furan-2-ylmethyl)-N-methyl-2-oxopyrrolidine-3-carboxamide

2.1.2 InChI

InChI=1S/C18H19ClN2O3/c1-12-5-6-13(10-16(12)19)21-8-7-15(18(21)23)17(22)20(2)11-14-4-3-9-24-14/h3-6,9-10,15H,7-8,11H2,1-2H3

2.1.3 InChIKey

BQTDCPYMSTZKGQ-UHFFFAOYSA-N

2.1.4 SMILES

CC1=C(C=C(C=C1)N2CCC(C2=O)C(=O)N(C)CC3=CC=CO3)Cl

2.2 Molecular Formula

C18H19ClN2O3

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
346.8 g/mol
Property Name
XLogP3-AA
Property Value
2.7
Property Name
Hydrogen Bond Donor Count
Property Value
0
Property Name
Hydrogen Bond Acceptor Count
Property Value
3
Property Name
Rotatable Bond Count
Property Value
4
Property Name
Exact Mass
Property Value
346.1084202 g/mol
Property Name
Monoisotopic Mass
Property Value
346.1084202 g/mol
Property Name
Topological Polar Surface Area
Property Value
53.8 A^2
Property Name
Heavy Atom Count
Property Value
24
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
487
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
1
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