2-benzhydryl-3-[(3,5-dimethylphenyl)methoxy]-1-azabicyclo[2.2.2]octane

C29H33NO — CID 10341570

IUPAC2-benzhydryl-3-[(3,5-dimethylphenyl)methoxy]-1-azabicyclo[2.2.2]octane
SMILESCc1cc(C)cc(COC2C3CCN(CC3)C2C(c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C29H33NO/c1-21-17-22(2)19-23(18-21)20-31-29-26-13-15-30(16-14-26)28(29)27(24-9-5-3-6-10-24)25-11-7-4-8-12-25/h3-12,17-19,26-29H,13-16,20H2,1-2H3
InChIKeyPXZTVHCMFSPYCK-UHFFFAOYSA-N
MW411.59 g/mol
LogP6.11
Rot. Bonds6

About 2-benzhydryl-3-[(3,5-dimethylphenyl)methoxy]-1-azabicyclo[2.2.2]octane

2-benzhydryl-3-[(3,5-dimethylphenyl)methoxy]-1-azabicyclo[2.2.2]octane (PubChem CID 10341570) has the molecular formula C29H33NO and a molecular weight of 411.59 g/mol. Its IUPAC name is 2-benzhydryl-3-[(3,5-dimethylphenyl)methoxy]-1-azabicyclo[2.2.2]octane.

Molecular Properties

Compound Name2-benzhydryl-3-[(3,5-dimethylphenyl)methoxy]-1-azabicyclo[2.2.2]octane
PubChem CID10341570
Molecular FormulaC29H33NO
Molecular Weight411.59 g/mol
Exact Mass411.26
IUPAC Name2-benzhydryl-3-[(3,5-dimethylphenyl)methoxy]-1-azabicyclo[2.2.2]octane
SMILESCc1cc(C)cc(COC2C3CCN(CC3)C2C(c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C29H33NO/c1-21-17-22(2)19-23(18-21)20-31-29-26-13-15-30(16-14-26)28(29)27(24-9-5-3-6-10-24)25-11-7-4-8-12-25/h3-12,17-19,26-29H,13-16,20H2,1-2H3
InChIKeyPXZTVHCMFSPYCK-UHFFFAOYSA-N
XLogP6.11
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.59
LogP ≤ 56.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-benzhydryl-3-[(3,5-dimethylphenyl)methoxy]-1-azabicyclo[2.2.2]octane?
The IUPAC name of 2-benzhydryl-3-[(3,5-dimethylphenyl)methoxy]-1-azabicyclo[2.2.2]octane (CID 10341570) is 2-benzhydryl-3-[(3,5-dimethylphenyl)methoxy]-1-azabicyclo[2.2.2]octane.
What is the SMILES notation for 2-benzhydryl-3-[(3,5-dimethylphenyl)methoxy]-1-azabicyclo[2.2.2]octane?
The canonical SMILES for 2-benzhydryl-3-[(3,5-dimethylphenyl)methoxy]-1-azabicyclo[2.2.2]octane is Cc1cc(C)cc(COC2C3CCN(CC3)C2C(c2ccccc2)c2ccccc2)c1.
What is the InChIKey of 2-benzhydryl-3-[(3,5-dimethylphenyl)methoxy]-1-azabicyclo[2.2.2]octane?
The InChIKey is PXZTVHCMFSPYCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33NO/c1-21-17-22(2)19-23(18-21)20-31-29-26-13-15-30(16-14-26)28(29)27(24-9-5-3-6-10-24)25-11-7-4-8-12-25/h3-12,17-19,26-29H,13-16,20H2,1-2H3.
What are the key properties of 2-benzhydryl-3-[(3,5-dimethylphenyl)methoxy]-1-azabicyclo[2.2.2]octane?
2-benzhydryl-3-[(3,5-dimethylphenyl)methoxy]-1-azabicyclo[2.2.2]octane has a molecular weight of 411.59 g/mol, XLogP of 6.11, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzhydryl-3-[(3,5-dimethylphenyl)methoxy]-1-azabicyclo[2.2.2]octane is sourced from PubChem (CID 10341570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).