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CID 44729992

PubChem CID
44729992
Structure
CID 44729992_small.png
Molecular Formula
Status
Non-live
Molecular Weight
449.6 g/mol
Dates
  • Create:
    2010-03-14

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 44729992.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

N-[(2,4-dimethylphenyl)methyl]-2-(2-ethoxybenzoyl)-2,8-diazaspiro[4.5]decane-4-carboxamide

2.1.2 InChI

InChI=1S/C27H35N3O3/c1-4-33-24-8-6-5-7-22(24)26(32)30-17-23(27(18-30)11-13-28-14-12-27)25(31)29-16-21-10-9-19(2)15-20(21)3/h5-10,15,23,28H,4,11-14,16-18H2,1-3H3,(H,29,31)

2.1.3 InChIKey

BAEWPDMIMHZVDW-UHFFFAOYSA-N

2.1.4 SMILES

CCOC1=CC=CC=C1C(=O)N2CC(C3(C2)CCNCC3)C(=O)NCC4=C(C=C(C=C4)C)C

2.2 Molecular Formula

C27H35N3O3

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
449.6 g/mol
Property Name
XLogP3-AA
Property Value
3.2
Property Name
Hydrogen Bond Donor Count
Property Value
2
Property Name
Hydrogen Bond Acceptor Count
Property Value
4
Property Name
Rotatable Bond Count
Property Value
6
Property Name
Exact Mass
Property Value
449.26784199 g/mol
Property Name
Monoisotopic Mass
Property Value
449.26784199 g/mol
Property Name
Topological Polar Surface Area
Property Value
70.7 A^2
Property Name
Heavy Atom Count
Property Value
33
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
678
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