[3-[(3,5-dimethylphenyl)methoxy]-1-azabicyclo[2.2.2]octan-2-yl]-diphenylmethanol

C29H33NO2 — CID 67695630

IUPAC[3-[(3,5-dimethylphenyl)methoxy]-1-azabicyclo[2.2.2]octan-2-yl]-diphenylmethanol
SMILESCc1cc(C)cc(COC2C3CCN(CC3)C2C(O)(c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C29H33NO2/c1-21-17-22(2)19-23(18-21)20-32-27-24-13-15-30(16-14-24)28(27)29(31,25-9-5-3-6-10-25)26-11-7-4-8-12-26/h3-12,17-19,24,27-28,31H,13-16,20H2,1-2H3
InChIKeyNVUVSHSIUJHNRV-UHFFFAOYSA-N
MW427.59 g/mol
LogP5.22
Rot. Bonds6

About [3-[(3,5-dimethylphenyl)methoxy]-1-azabicyclo[2.2.2]octan-2-yl]-diphenylmethanol

[3-[(3,5-dimethylphenyl)methoxy]-1-azabicyclo[2.2.2]octan-2-yl]-diphenylmethanol (PubChem CID 67695630) has the molecular formula C29H33NO2 and a molecular weight of 427.59 g/mol. Its IUPAC name is [3-[(3,5-dimethylphenyl)methoxy]-1-azabicyclo[2.2.2]octan-2-yl]-diphenylmethanol.

Molecular Properties

Compound Name[3-[(3,5-dimethylphenyl)methoxy]-1-azabicyclo[2.2.2]octan-2-yl]-diphenylmethanol
PubChem CID67695630
Molecular FormulaC29H33NO2
Molecular Weight427.59 g/mol
Exact Mass427.25
IUPAC Name[3-[(3,5-dimethylphenyl)methoxy]-1-azabicyclo[2.2.2]octan-2-yl]-diphenylmethanol
SMILESCc1cc(C)cc(COC2C3CCN(CC3)C2C(O)(c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C29H33NO2/c1-21-17-22(2)19-23(18-21)20-32-27-24-13-15-30(16-14-24)28(27)29(31,25-9-5-3-6-10-25)26-11-7-4-8-12-26/h3-12,17-19,24,27-28,31H,13-16,20H2,1-2H3
InChIKeyNVUVSHSIUJHNRV-UHFFFAOYSA-N
XLogP5.22
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.59
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[(2S,3R,4S)-3-[(3,5-dimethylphenyl)methoxy]-1-azabicyclo[2.2.1]heptan-2-yl]-diphenylmethanol
CID 67695399
(3S,4R,5S,6S)-6-[2-(3,5-dimethylphenyl)-1,1-diphenylethyl]-5-[(3,5-dimethylphenyl)methoxy]-1-azabicyclo[2.2.2]octane-3-carboxylic acid
CID 67656169
2-benzhydryl-3-[(3-iodo-5-methylphenyl)methoxy]-1-azabicyclo[2.2.2]octane
CID 19797422
(2R,3R)-2-benzhydryl-3-[(4-methylphenyl)methoxy]-1-azabicyclo[2.2.2]octane;oxalic acid
CID 67695442
tert-butyl 3-[(3,5-dimethylphenyl)methoxy]-2-phenylpiperidine-1-carboxylate
CID 19379336
[(2S,3S)-2-[(dimethylamino)methyl]-1-azabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate
CID 92573683
2-benzhydryl-3-phenylmethoxy-1-azabicyclo[2.2.2]octane;oxalic acid
CID 19797464
1-azabicyclo[2.2.2]octan-3-yl(diphenyl)methanol;iodomethane
CID 44655495
[1-(4-methylphenyl)sulfonylpiperidin-4-yl]-diphenylmethanol
CID 4784925
methyl 3-[(2-benzhydryl-1-azabicyclo[2.2.2]octan-3-yl)oxymethyl]benzoate
CID 19797457
1-[[4-(4-ethoxycyclohexyl)cyclohexyl]oxymethyl]-3,5-dimethylbenzene
CID 67122268
4-[hydroxy(diphenyl)methyl]piperidine-1-sulfonyl fluoride
CID 130224151

Frequently Asked Questions

What is the IUPAC name of [3-[(3,5-dimethylphenyl)methoxy]-1-azabicyclo[2.2.2]octan-2-yl]-diphenylmethanol?
The IUPAC name of [3-[(3,5-dimethylphenyl)methoxy]-1-azabicyclo[2.2.2]octan-2-yl]-diphenylmethanol (CID 67695630) is [3-[(3,5-dimethylphenyl)methoxy]-1-azabicyclo[2.2.2]octan-2-yl]-diphenylmethanol.
What is the SMILES notation for [3-[(3,5-dimethylphenyl)methoxy]-1-azabicyclo[2.2.2]octan-2-yl]-diphenylmethanol?
The canonical SMILES for [3-[(3,5-dimethylphenyl)methoxy]-1-azabicyclo[2.2.2]octan-2-yl]-diphenylmethanol is Cc1cc(C)cc(COC2C3CCN(CC3)C2C(O)(c2ccccc2)c2ccccc2)c1.
What is the InChIKey of [3-[(3,5-dimethylphenyl)methoxy]-1-azabicyclo[2.2.2]octan-2-yl]-diphenylmethanol?
The InChIKey is NVUVSHSIUJHNRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33NO2/c1-21-17-22(2)19-23(18-21)20-32-27-24-13-15-30(16-14-24)28(27)29(31,25-9-5-3-6-10-25)26-11-7-4-8-12-26/h3-12,17-19,24,27-28,31H,13-16,20H2,1-2H3.
What are the key properties of [3-[(3,5-dimethylphenyl)methoxy]-1-azabicyclo[2.2.2]octan-2-yl]-diphenylmethanol?
[3-[(3,5-dimethylphenyl)methoxy]-1-azabicyclo[2.2.2]octan-2-yl]-diphenylmethanol has a molecular weight of 427.59 g/mol, XLogP of 5.22, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(3,5-dimethylphenyl)methoxy]-1-azabicyclo[2.2.2]octan-2-yl]-diphenylmethanol is sourced from PubChem (CID 67695630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).