An official website of the United States government

CID 45362010

PubChem CID
45362010
Structure
CID 45362010_small.png
Molecular Formula
Status
Non-live
Molecular Weight
363.4 g/mol
Dates
  • Create:
    2010-05-14

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 45362010.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

dimethyl 5-[[2-(4-methyl-1,4-diazepan-1-yl)acetyl]amino]benzene-1,3-dicarboxylate

2.1.2 InChI

InChI=1S/C18H25N3O5/c1-20-5-4-6-21(8-7-20)12-16(22)19-15-10-13(17(23)25-2)9-14(11-15)18(24)26-3/h9-11H,4-8,12H2,1-3H3,(H,19,22)

2.1.3 InChIKey

OOYRYSBHDIIILD-UHFFFAOYSA-N

2.1.4 SMILES

CN1CCCN(CC1)CC(=O)NC2=CC(=CC(=C2)C(=O)OC)C(=O)OC

2.2 Molecular Formula

C18H25N3O5

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
363.4 g/mol
Property Name
XLogP3-AA
Property Value
1
Property Name
Hydrogen Bond Donor Count
Property Value
1
Property Name
Hydrogen Bond Acceptor Count
Property Value
7
Property Name
Rotatable Bond Count
Property Value
7
Property Name
Exact Mass
Property Value
363.17942091 g/mol
Property Name
Monoisotopic Mass
Property Value
363.17942091 g/mol
Property Name
Topological Polar Surface Area
Property Value
88.2 A^2
Property Name
Heavy Atom Count
Property Value
26
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
489
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