chempirical

Olopatadine

C21H23NO3CAS 113806-05-6337.42 g/mol

Open in Covalent MOL file
NOOHO
AlkeneCarboxylic acidEtherTertiary amine

Properties

Molecular formula
C21H23NO3
Molar mass
337.42 g/mol
Exact mass
337.1678 Da
logP
3.59Crippen estimate
Polar surface area
49.8 Ų
H-bond donors / acceptors
1 / 3
Rotatable bonds
5
Double bonds
ZE/Z, in SMILES order

Identifiers

CAS number
113806-05-6
SMILES
CN(C)CC/C=C1/c2ccccc2COc2ccc(CC(=O)O)cc21
InChIKey
JBIMVDZLSHOPLA-LSCVHKIXSA-N
InChI
InChI=1S/C21H23NO3/c1-22(2)11-5-8-18-17-7-4-3-6-16(17)14-25-20-10-9-15(12-19(18)20)13-21(23)24/h3-4,6-10,12H,5,11,13-14H2,1-2H3,(H,23,24)/b18-8-

Weigh it out

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

Names and synonyms

4 names
  • 11-[(Z)-3-(Dimethylamino)propylidene]-6,11-dihydrodibenz[b,e]oxepin-2-acetic acid
  • Dibenz[b,e]oxepin-2-acetic acid, 11-[3-(dimethylamino)propylidene]-6,11-dihydro-, (11Z)-
  • Dibenz[b,e]oxepin-2-acetic acid, 11-[3-(dimethylamino)propylidene]-6,11-dihydro-, (Z)-
  • (11Z)-11-[3-(Dimethylamino)propylidene]-6,11-dihydrodibenz[b,e]oxepin-2-acetic acid

Work with Olopatadine

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

Olopatadine hydrochloride140462-76-695 % similar Isoxepac55453-87-763 % similar Doxepin hydrochloride1229-29-461 % similar Amitriptyline50-48-649 % similar Amitriptyline hydrochloride549-18-847 % similar 2-(Benzyloxy)phenylacetic acid22047-88-740 % similar 3,4-Diethoxybenzeneacetic acid38464-04-940 % similar 2,3-Dihydro-5-benzofuranacetic acid69999-16-240 % similar

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

Elsewhere

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