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1-(1-Adamantyl)-3-(1,3-benzodioxol-5-ylmethyl)urea

PubChem CID
2883649
Structure
1-(1-Adamantyl)-3-(1,3-benzodioxol-5-ylmethyl)urea_small.png
1-(1-Adamantyl)-3-(1,3-benzodioxol-5-ylmethyl)urea_3D_Structure.png
Molecular Formula
Synonyms
  • 1-(1-adamantyl)-3-(1,3-benzodioxol-5-ylmethyl)urea
  • MLS000718856
  • 351162-26-0
  • SMR000291124
  • CBMicro_043412
Molecular Weight
328.4 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Dates
  • Create:
    2005-07-29
  • Modify:
    2024-12-14

1 Structures

1.1 2D Structure

Chemical Structure Depiction
1-(1-Adamantyl)-3-(1,3-benzodioxol-5-ylmethyl)urea.png

1.2 3D Conformer

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

1-(1-adamantyl)-3-(1,3-benzodioxol-5-ylmethyl)urea
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)

2.1.2 InChI

InChI=1S/C19H24N2O3/c22-18(20-10-12-1-2-16-17(6-12)24-11-23-16)21-19-7-13-3-14(8-19)5-15(4-13)9-19/h1-2,6,13-15H,3-5,7-11H2,(H2,20,21,22)
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

2.1.3 InChIKey

YIUXOBFPBUZPRP-UHFFFAOYSA-N
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

2.1.4 SMILES

C1C2CC3CC1CC(C2)(C3)NC(=O)NCC4=CC5=C(C=C4)OCO5
Computed by OEChem 2.3.0 (PubChem release 2021.10.14)

2.2 Molecular Formula

C19H24N2O3
Computed by PubChem 2.2 (PubChem release 2021.10.14)

2.3 Other Identifiers

2.3.1 CAS

351162-26-0

2.3.2 ChEMBL ID

2.3.3 DSSTox Substance ID

2.4 Synonyms

2.4.1 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
328.4 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
XLogP3
Property Value
3.6
Reference
Computed by XLogP3 3.0 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Donor Count
Property Value
2
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Acceptor Count
Property Value
3
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Rotatable Bond Count
Property Value
3
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
328.17869263 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
328.17869263 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
59.6Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Heavy Atom Count
Property Value
24
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
468
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Covalently-Bonded Unit Count
Property Value
1
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2021.10.14)

3.2 Experimental Properties

3.2.1 Solubility

1.3 [ug/mL] (The mean of the results at pH 7.4)

4 Spectral Information

4.1 1D NMR Spectra

4.1.1 1H NMR Spectra

Copyright
Copyright © 2016-2024 Chemical Block, Russia, Leninsky Prospect 47 - Database Compilation Copyright © 2016-2021 John Wiley & Sons, Inc. All Rights Reserved.
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6 Chemical Vendors

7 Biological Test Results

7.1 BioAssay Results

8 Classification

8.1 MolGenie Organic Chemistry Ontology

9 Information Sources

CONTENTS