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betanidine   Click here for help

GtoPdb Ligand ID: 7618

Synonyms: bethanidine | BW-467-C-60 | Tenathan®
Approved drug
betanidine is an approved drug
Compound class: Synthetic organic
Comment: Betanidine is a guanidinium-based sympatholytic antihypertensive drug.
2D Structure
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2D Structure

An image of the ligand's 2D structure. For small molecules with SMILES these are drawn using the NCI/CADD Chemical Identifier Resolver. Click on the image to access the chemical structure search tool with the ligand pre-loaded in the structure editor. For other types of ligands, e.g. longer nucleotides and peptides, a manually drawn representation of the molecule may be provided.

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Click here for structure editor
Physico-chemical Properties
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Physico-chemical Properties

Calculated molecular properties are available for small molecules and natural products (not peptides). Properties were generated using the Chemistry Development Kit (CDK) (Willighagen EL et al. Journal of Cheminformatics vol. 9:33. 2017, doi:10.1186/s13321-017-0220-4; https://cdk.github.io/). All properties were selected to enable the prediction of the Lipinski Rule-of-Five profile or ‘druglikeness’ for each ligand. For more info on each category see the help pages.

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Hydrogen bond acceptors 3
Hydrogen bond donors 2
Rotatable bonds 4
Topological polar surface area 36.42
Molecular weight 177.13
XLogP 1.96
No. Lipinski's rules broken 0

Generated using the Chemistry Development Kit (CDK) (Willighagen EL et al. Journal of Cheminformatics vol. 9:33. 2017, doi:10.1186/s13321-017-0220-4; https://cdk.github.io/)
SMILES / InChI / InChIKey
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SMILES / InChI / InChIKey

SMILES (Simplified Molecular Input Line Entry Specification) A specification for unambiguously describing the structure of chemical molecules using short ASCII strings. Canonical SMILES specify a unique representation of the 2D structure without chiral or isotopic specifications. Isomeric SMILES include chiral specification and isotopes.

Standard InChI (IUPAC International Chemical Identifier) and InChIKey InChI is a non-proprietary, standard, textual identifier for chemical substances designed to facilitate linking of information and database searching. An InChIKey is a simplified version of a full InChI, designed for easier web searching.

Generated using the Chemistry Development Kit (CDK) (Willighagen EL et al. Journal of Cheminformatics vol. 9:33. 2017, doi:10.1186/s13321-017-0220-4; https://cdk.github.io/)

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Canonical SMILES CNC(=NC)NCc1ccccc1
Isomeric SMILES CNC(=NC)NCc1ccccc1
InChI InChI=1S/C10H15N3/c1-11-10(12-2)13-8-9-6-4-3-5-7-9/h3-7H,8H2,1-2H3,(H2,11,12,13)
InChI Key NIVZHWNOUVJHKV-UHFFFAOYSA-N

Generated using the Chemistry Development Kit (CDK) (Willighagen EL et al. Journal of Cheminformatics vol. 9:33. 2017, doi:10.1186/s13321-017-0220-4; https://cdk.github.io/)
Classification Click here for help
Compound class Synthetic organic
Approved drug? Yes.
IUPAC Name Click here for help
2,3-dimethyl-1-(phenylmethyl)guanidine
International Nonproprietary Names Click here for help
INN number INN
1484 betanidine
Synonyms Click here for help
bethanidine | BW-467-C-60 | Tenathan®
Database Links Click here for help
CAS Registry No. 55-73-2
ChEBI CHEBI:37937
ChEMBL Ligand CHEMBL1201260
DrugBank Ligand DB00217
DrugCentral Ligand 359
GtoPdb PubChem SID 223365953
PubChem CID 2368
Search Google for chemical match using the InChIKey NIVZHWNOUVJHKV-UHFFFAOYSA-N
Search Google for chemicals with the same backbone NIVZHWNOUVJHKV
Search PubMed clinical trials betanidine
Search PubMed titles betanidine
Search PubMed titles/abstracts betanidine
UniChem Compound Search for chemical match using the InChIKey NIVZHWNOUVJHKV-UHFFFAOYSA-N
UniChem Connectivity Search for chemical match using the InChIKey NIVZHWNOUVJHKV-UHFFFAOYSA-N
Wikipedia Bethanidine