chempirical

Roxatidine acetate

C19H28N2O4CAS 78628-28-1348.44 g/mol

Open in Covalent MOL file
OOOHNON
EsterEtherTertiary amine

Properties

Molecular formula
C19H28N2O4
Molar mass
348.44 g/mol
Exact mass
348.2049 Da
Melting point
59–60 °C
logP
2.96Crippen estimate
Polar surface area
71.4 Ų
H-bond donors / acceptors
1 / 5
Rotatable bonds
9

Identifiers

CAS number
78628-28-1
SMILES
CC(=O)OCC(O)=NCCCOc1cccc(CN2CCCCC2)c1
InChIKey
SMTZFNFIKUPEJC-UHFFFAOYSA-N
InChI
InChI=1S/C19H28N2O4/c1-16(22)25-15-19(23)20-9-6-12-24-18-8-5-7-17(13-18)14-21-10-3-2-4-11-21/h5,7-8,13H,2-4,6,9-12,14-15H2,1H3,(H,20,23)

Weigh it out

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

Names and synonyms

5 names
  • Acetamide, 2-(acetyloxy)-N-[3-[3-(1-piperidinylmethyl)phenoxy]propyl]-
  • 2-(Acetyloxy)-N-[3-[3-(1-piperidinylmethyl)phenoxy]propyl]acetamide
  • Pifatidine
  • Aceroxatidine
  • 2-Oxo-2-((3-(3-(piperidin-1-ylmethyl)phenoxy)propyl)amino)ethyl acetate

Work with Roxatidine acetate

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

Roxatidine acetate hydrochloride93793-83-095 % similar Roxatidine78273-80-069 % similar Ethylene glycol phenyl ether acetate6192-44-536 % similar N-[3-[Bis[2-(acetyloxy)ethyl]amino]phenyl]acetamide27059-08-134 % similar 3-Phenylpropyl acetate122-72-534 % similar 1H-Isoindole-1,3(2H)-dione, 2-[(2Z)-4-[[4-(1-piperidinylmethyl)-2-pyridinyl]oxy]-2-buten-1-yl]-, (2Z)-2-butenedioate (1:1)146447-26-934 % similar Lafutidine118288-08-734 % similar Vesatolimod1228585-88-333 % similar

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

Elsewhere

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