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55-73-2 molecular structure
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(E)-3-benzyl-1,2-dimethylguanidine

ChemBase ID: 102
Molecular Formular: C10H15N3
Molecular Mass: 177.2462
Monoisotopic Mass: 177.1265975
SMILES and InChIs

SMILES:
N(Cc1ccccc1)/C(=N/C)/NC
Canonical SMILES:
CN/C(=N\C)/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)
InChIKey:
NIVZHWNOUVJHKV-UHFFFAOYSA-N

Cite this record

CBID:102 http://www.chembase.cn/molecule-102.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(E)-3-benzyl-1,2-dimethylguanidine
IUPAC Traditional name
bethanidine
Brand Name
Esbatal
Regulin
Tenathan
Synonyms
Betanidine
Bethanidine sulfate
Betanidin
Bethanidine
CAS Number
55-73-2
PubChem SID
160963565
PubChem CID
2368

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2368 external link
DrugBank DB00217 external link
Data Source Data ID Price

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem ALOGPS 2.1
H Acceptors H Donor
LogD (pH = 5.5) -1.1489159  LogD (pH = 7.4) -1.1478196 
Log P 1.266529  Molar Refractivity 54.5024 cm3
Polarizability 20.696774 Å3 Polar Surface Area 36.42 Å2
Rotatable Bonds Lipinski's Rule of Five true 
Log P 1.41  LOG S -2.05 
Solubility (Water) 1.58e+00 g/l 

PROPERTIES

PROPERTIES

Physical Property Bioassay(PubChem)
Hydrophobicity(logP)
0.49 expand Show data source

DETAILS

DETAILS

DrugBank DrugBank
DrugBank - DB00217 external link
Item Information
Drug Groups approved
Description A guanidinium antihypertensive agent that acts by blocking adrenergic transmission.
Indication For the treatment of hypertension.
Pharmacology Bethanidine is a guanidinium antihypertensive agent that acts by blocking adrenergic transmission. The precise mode of action is not clear. Although bethanidine may produce adverse effects, they are beneficial in severe hypertension and produce fewer side effects than guanethidine.
Affected Organisms
Humans and other mammals
Absorption Absorbed rapidly in the gastrointestinal tract following oral administration.
Half Life 9 hours (range 7 to 11 hours)

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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