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77-19-0 molecular structure
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2-(diethylamino)ethyl 1-cyclohexylcyclohexane-1-carboxylate

ChemBase ID: 683
Molecular Formular: C19H35NO2
Molecular Mass: 309.4867
Monoisotopic Mass: 309.26677937
SMILES and InChIs

SMILES:
O(C(=O)C1(C2CCCCC2)CCCCC1)CCN(CC)CC
Canonical SMILES:
CCN(CCOC(=O)C1(CCCCC1)C1CCCCC1)CC
InChI:
InChI=1S/C19H35NO2/c1-3-20(4-2)15-16-22-18(21)19(13-9-6-10-14-19)17-11-7-5-8-12-17/h17H,3-16H2,1-2H3
InChIKey:
CURUTKGFNZGFSE-UHFFFAOYSA-N

Cite this record

CBID:683 http://www.chembase.cn/molecule-683.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(diethylamino)ethyl 1-cyclohexylcyclohexane-1-carboxylate
IUPAC Traditional name
dicyclomine
Brand Name
Atumin
Bentomine
Bentyl
Bentyl Hydrochloride
Bentylol
Bentylol Hydrochloride
Di-Syntramine
Dicicloverina [INN-Spanish]
Dicyclomine Hcl
Dicyclomine Hydrochloride
Dicycloverin
Dicycloverin Hydrochloride
Dicycloverine
Dicycloverine Hydrochloride
Dicycloverinum [INN-Latin]
Diethylaminocarbethoxybicyclohexyl Hydrochloride
Diocyl
Diocyl Hydrochloride
Dyspas
Formulex
Kolantyl Hydrochloride
Mamiesan
Merbentyl
Oxityl-P
Procyclomin
Sawamin
Spasmoban
Wyovin
Wyovin Hydrochloride
Synonyms
Dicyclomine
CAS Number
77-19-0
PubChem SID
46505371
160964146
PubChem CID
3042

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
DrugBank DB00804 external link
PubChem 3042 external link
Data Source Data ID Price

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem ALOGPS 2.1
H Acceptors H Donor
LogD (pH = 5.5) 1.7454959  LogD (pH = 7.4) 3.3570619 
Log P 4.9258933  Molar Refractivity 91.7827 cm3
Polarizability 36.56283 Å3 Polar Surface Area 29.54 Å2
Rotatable Bonds Lipinski's Rule of Five true 
Log P 5.82  LOG S -4.98 
Solubility (Water) 3.27e-03 g/l 

PROPERTIES

PROPERTIES

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

DETAILS

DETAILS

DrugBank DrugBank
DrugBank - DB00804 external link
Item Information
Drug Groups approved
Description A muscarinic antagonist used as an antispasmodic and in urinary incontinence. It has little effect on glandular secretion or the cardiovascular system. It does have some local anesthetic properties and is used in gastrointestinal, biliary, and urinary tract spasms. [PubChem]
Indication For the treatment of functional bowel/irritable bowel syndrome
including Colicky abdominal pain; diverticulitis
Pharmacology Dicyclomine is an anticholinergic drug, a medication that reduces the effect of acetylcholine, a chemical released from nerves that stimulates muscles, by blocking the receptors for acetylcholine on smooth muscle (a type of muscle). It also has a direct relaxing effect on smooth muscle. Dicyclomine is used to treat or prevent spasm in the muscles of the gastrointestinal tract in the irritable bowel syndrome. In addition, Dicyclomine inhibits gastrointestinal propulsive motility and decreases gastric acid secretion and controls excessive pharyngeal, tracheal and bronchial secretions.
Affected Organisms
Humans and other mammals
Protein Binding >99%
Elimination The principal route of elimination is via the urine (79.5% of the dose). Excretion also occurs in the feces, but to a lesser extent (8.4%).
Distribution * 3.65 L/kg [20 mg oral dose]
External Links
Wikipedia
RxList
Drugs.com

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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