chempirical

Vernakalant

C20H31NO4CAS 794466-70-9349.47 g/mol

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OONHOO
AlcoholEtherTertiary amine

Properties

Molecular formula
C20H31NO4
Molar mass
349.47 g/mol
Exact mass
349.2253 Da
logP
2.64Crippen estimate
Polar surface area
51.2 Ų
H-bond donors / acceptors
1 / 5
Rotatable bonds
7
Stereocentres
R, R, Rin SMILES atom order

Identifiers

CAS number
794466-70-9
SMILES
COc1ccc(CCO[C@@H]2CCCC[C@H]2N2CC[C@@H](O)C2)cc1OC
InChIKey
VBHQKCBVWWUUKN-KZNAEPCWSA-N
InChI
InChI=1S/C20H31NO4/c1-23-19-8-7-15(13-20(19)24-2)10-12-25-18-6-4-3-5-17(18)21-11-9-16(22)14-21/h7-8,13,16-18,22H,3-6,9-12,14H2,1-2H3/t16-,17-,18-/m1/s1

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Names and synonyms

2 names
  • 3-Pyrrolidinol, 1-[(1R,2R)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexyl]-, (3R)-
  • (3R)-1-[(1R,2R)-2-[2-(3,4-Dimethoxyphenyl)ethoxy]cyclohexyl]-3-pyrrolidinol

Work with Vernakalant

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

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook