chempirical

Diphenoxylate

C30H32N2O2CAS 915-30-0452.60 g/mol

Open in Covalent MOL file
OONN
EsterNitrileTertiary amine

Properties

Molecular formula
C30H32N2O2
Molar mass
452.60 g/mol
Exact mass
452.2464 Da
logP
5.48Crippen estimate
Polar surface area
53.3 Ų
H-bond donors / acceptors
0 / 4
Rotatable bonds
8

Identifiers

CAS number
915-30-0
SMILES
CCOC(=O)C1(c2ccccc2)CCN(CCC(C#N)(c2ccccc2)c2ccccc2)CC1
InChIKey
HYPPXZBJBPSRLK-UHFFFAOYSA-N
InChI
InChI=1S/C30H32N2O2/c1-2-34-28(33)29(25-12-6-3-7-13-25)18-21-32(22-19-29)23-20-30(24-31,26-14-8-4-9-15-26)27-16-10-5-11-17-27/h3-17H,2,18-23H2,1H3

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

Names and synonyms

3 names
  • 4-Piperidinecarboxylic acid, 1-(3-cyano-3,3-diphenylpropyl)-4-phenyl-, ethyl ester
  • Isonipecotic acid, 1-(3-cyano-3,3-diphenylpropyl)-4-phenyl-, ethyl ester
  • 1-(3-Cyano-3,3-diphenylpropyl)-4-phenylpiperidine-4-carboxylic acid ethyl ester

Work with Diphenoxylate

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

Ethyl 4-cyano-1-(phenylmethyl)-4-piperidinecarboxylate123730-67-657 % similar Ethyl α-cyano-α-ethylbenzeneacetate718-71-854 % similar Ethyl 2-phenylisobutyrate2901-13-547 % similar Carbetapentane77-23-647 % similar Ethyl benzilate52182-15-746 % similar Ethyl α,α-dichlorobenzeneacetate5317-66-846 % similar 1,3-Diethyl 2-ethyl-2-phenylpropanedioate76-67-546 % similar Ethyl 2-cyano-2-methylpropionate1572-98-141 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook