Maropitant

C₃₂H₄₀N₂OCAS 147116-67-4468.69 g/mol

Open in Covalent MOL file

Ether Secondary amine Tertiary amine

Properties

Molecular formula: C₃₂H₄₀N₂O
Molar mass: 468.69 g/mol
Exact mass: 468.3141 Da
logP: 6.38Crippen estimate
Polar surface area: 24.5 Å²
H-bond donors / acceptors: 1 / 3
Rotatable bonds: 7
Stereocentres: S, Sin SMILES atom order

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number

147116-67-4

SMILES

COc1ccc(C(C)(C)C)cc1CN[C@H]1C2CCN(CC2)[C@H]1C(c1ccccc1)c1ccccc1

InChIKey

OMPCVMLFFSQFIX-CONSDPRKSA-N

InChI

InChI=1S/C32H40N2O/c1-32(2,3)27-15-16-28(35-4)26(21-27)22-33-30-25-17-19-34(20-18-25)31(30)29(23-11-7-5-8-12-23)24-13-9-6-10-14-24/h5-16,21,25,29-31,33H,17-20,22H2,1-4H3/t30-,31-/m0/s1

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Names and synonyms

5 names

1-Azabicyclo[2.2.2]octan-3-amine, N-[[5-(1,1-dimethylethyl)-2-methoxyphenyl]methyl]-2-(diphenylmethyl)-, (2S,3S)-
1-Azabicyclo[2.2.2]octan-3-amine, N-[[5-(1,1-dimethylethyl)-2-methoxyphenyl]methyl]-2-(diphenylmethyl)-, (2S-cis)-
(2S,3S)-N-[[5-(1,1-Dimethylethyl)-2-methoxyphenyl]methyl]-2-(diphenylmethyl)-1-azabicyclo[2.2.2]octan-3-amine
(2S,3S)-2-Benzhydryl-N-(5-tert-butyl-2-methoxybenzyl)quinuclidin-3-amine
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Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

Maropitant citrate359875-09-5Salt

Similar compounds

2-Methoxy-5-methyl-γ-phenylbenzenepropanol124937-73-132 % similar

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

Elsewhere

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