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CID 20543501

PubChem CID
20543501
Structure
CID 20543501_small.png
Molecular Formula
Status
Non-live
Molecular Weight
406.5 g/mol
Dates
  • Create:
    2007-12-05

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 20543501.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

1,2-bis(phenylmethoxy)benzene;1-(diaminomethylidene)-3-methylurea

2.1.2 InChI

InChI=1S/C20H18O2.C3H8N4O/c1-3-9-17(10-4-1)15-21-19-13-7-8-14-20(19)22-16-18-11-5-2-6-12-18;1-6-3(8)7-2(4)5/h1-14H,15-16H2;1H3,(H5,4,5,6,7,8)

2.1.3 InChIKey

BQUTXJKCFDZCDJ-UHFFFAOYSA-N

2.1.4 SMILES

CNC(=O)N=C(N)N.C1=CC=C(C=C1)COC2=CC=CC=C2OCC3=CC=CC=C3

2.2 Molecular Formula

C23H26N4O3

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
406.5 g/mol
Property Name
Hydrogen Bond Donor Count
Property Value
3
Property Name
Hydrogen Bond Acceptor Count
Property Value
3
Property Name
Rotatable Bond Count
Property Value
6
Property Name
Exact Mass
Property Value
406.20049070 g/mol
Property Name
Monoisotopic Mass
Property Value
406.20049070 g/mol
Property Name
Topological Polar Surface Area
Property Value
112 A^2
Property Name
Heavy Atom Count
Property Value
30
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
377
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
2
Property Name
Compound Is Canonicalized
Property Value
Yes

5 Information Sources

CONTENTS