Oxybutynin

C₂₂H₃₁NO₃CAS 5633-20-5357.49 g/mol

Open in Covalent MOL file

Alcohol Alkyne Ester Tertiary amine

Properties

Molecular formula: C₂₂H₃₁NO₃
Molar mass: 357.49 g/mol
Exact mass: 357.2304 Da
logP: 3.34Crippen estimate
Polar surface area: 49.8 Å²
H-bond donors / acceptors: 1 / 4
Rotatable bonds: 7

Identifiers

CAS number

5633-20-5

SMILES

CCN(CC)CC#CCOC(=O)C(O)(c1ccccc1)C1CCCCC1

InChIKey

XIQVNETUBQGFHX-UHFFFAOYSA-N

InChI

InChI=1S/C22H31NO3/c1-3-23(4-2)17-11-12-18-26-21(24)22(25,19-13-7-5-8-14-19)20-15-9-6-10-16-20/h5,7-8,13-14,20,25H,3-4,6,9-10,15-18H2,1-2H3

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

12 names

Benzeneacetic acid, α-cyclohexyl-α-hydroxy-, 4-(diethylamino)-2-butyn-1-yl ester
Cyclohexaneglycolic acid, α-phenyl-, 4-(diethylamino)-2-butynyl ester
Benzeneacetic acid, α-cyclohexyl-α-hydroxy-, 4-(diethylamino)-2-butynyl ester
2-Butyn-1-ol, 4-(diethylamino)-, α-phenylcyclohexaneglycolate (ester)
4-Diethylamino-2-butynyl α-phenylcyclohexaneglycolate
(RS)-Oxybutynin
(±)-Oxybutynin
Ditropan
Oxytrol
Ditropan XL
Uromax
Kentera

Work with Oxybutynin

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Oxybutynin hydrochloride1508-65-294 % similar Methyl α-cyclohexyl-α-hydroxybenzeneacetate10399-13-057 % similar Methyl α-cyclopentyl-α-hydroxybenzeneacetate19833-96-656 % similar 1-Methyl-3-pyrrolidinyl α-cyclopentyl-α-hydroxybenzeneacetate13118-11-150 % similar (±)-Cyclohexylphenylglycolic acid4335-77-749 % similar α-Cyclopentylmandelic acid427-49-647 % similar Erythro-glycopyrronium bromide51186-83-545 % similar Glycopyrrolate596-51-045 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

Songorine509-24-0

Elsewhere

PubChem CAS Common Chemistry NIST WebBook