chempirical

Carbetapentane

C20H31NO3CAS 77-23-6333.47 g/mol

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NOOO
EsterEtherTertiary amine

Properties

Molecular formula
C20H31NO3
Molar mass
333.47 g/mol
Exact mass
333.2304 Da
Boiling point
165–170 °C (at 0.01 Torr)
logP
3.40Crippen estimate
Polar surface area
38.8 Ų
H-bond donors / acceptors
0 / 4
Rotatable bonds
10

Identifiers

CAS number
77-23-6
SMILES
CCN(CC)CCOCCOC(=O)C1(c2ccccc2)CCCC1
InChIKey
CFJMRBQWBDQYMK-UHFFFAOYSA-N
InChI
InChI=1S/C20H31NO3/c1-3-21(4-2)14-15-23-16-17-24-19(22)20(12-8-9-13-20)18-10-6-5-7-11-18/h5-7,10-11H,3-4,8-9,12-17H2,1-2H3

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Names and synonyms

7 names
  • Cyclopentanecarboxylic acid, 1-phenyl-, 2-[2-(diethylamino)ethoxy]ethyl ester
  • 2-(Diethylaminoethoxy)ethyl 1-phenyl-1-cyclopentanecarboxylate
  • 2-(2-Diethylaminoethoxy)ethyl 1-phenylcyclopentanecarboxylate
  • Pentoxyverine
  • 1-Phenylcyclopentane-1-carboxylic acid diethylaminoethoxyethyl ester
  • Atussil
  • Pentoxiverine

Work with Carbetapentane

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

Carbetapentane citrate23142-01-074 % similar Benactyzine hydrochloride57-37-455 % similar Diphenoxylate915-30-047 % similar Dihydro-3,3-diphenyl-2(3H)-furanone956-89-842 % similar Adiphenine hydrochloride50-42-041 % similar Oxybutynin5633-20-540 % similar 1-Phenylcyclopentanecarboxylic acid77-55-440 % similar Doxapram hydrochloride hydrate7081-53-039 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook