2-benzhydryl-3-[(4-methylphenyl)methoxy]-1-azabicyclo[2.2.2]octane

C28H31NO — CID 19797451

IUPAC2-benzhydryl-3-[(4-methylphenyl)methoxy]-1-azabicyclo[2.2.2]octane
SMILESCc1ccc(COC2C3CCN(CC3)C2C(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C28H31NO/c1-21-12-14-22(15-13-21)20-30-28-25-16-18-29(19-17-25)27(28)26(23-8-4-2-5-9-23)24-10-6-3-7-11-24/h2-15,25-28H,16-20H2,1H3
InChIKeyMCHFVMZJGMVKRA-UHFFFAOYSA-N
MW397.56 g/mol
LogP5.81
Rot. Bonds6

About 2-benzhydryl-3-[(4-methylphenyl)methoxy]-1-azabicyclo[2.2.2]octane

2-benzhydryl-3-[(4-methylphenyl)methoxy]-1-azabicyclo[2.2.2]octane (PubChem CID 19797451) has the molecular formula C28H31NO and a molecular weight of 397.56 g/mol. Its IUPAC name is 2-benzhydryl-3-[(4-methylphenyl)methoxy]-1-azabicyclo[2.2.2]octane.

Molecular Properties

Compound Name2-benzhydryl-3-[(4-methylphenyl)methoxy]-1-azabicyclo[2.2.2]octane
PubChem CID19797451
Molecular FormulaC28H31NO
Molecular Weight397.56 g/mol
Exact Mass397.24
IUPAC Name2-benzhydryl-3-[(4-methylphenyl)methoxy]-1-azabicyclo[2.2.2]octane
SMILESCc1ccc(COC2C3CCN(CC3)C2C(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C28H31NO/c1-21-12-14-22(15-13-21)20-30-28-25-16-18-29(19-17-25)27(28)26(23-8-4-2-5-9-23)24-10-6-3-7-11-24/h2-15,25-28H,16-20H2,1H3
InChIKeyMCHFVMZJGMVKRA-UHFFFAOYSA-N
XLogP5.81
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.56
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-benzhydryl-3-[(4-methylphenyl)methoxy]-1-azabicyclo[2.2.2]octane?
The IUPAC name of 2-benzhydryl-3-[(4-methylphenyl)methoxy]-1-azabicyclo[2.2.2]octane (CID 19797451) is 2-benzhydryl-3-[(4-methylphenyl)methoxy]-1-azabicyclo[2.2.2]octane.
What is the SMILES notation for 2-benzhydryl-3-[(4-methylphenyl)methoxy]-1-azabicyclo[2.2.2]octane?
The canonical SMILES for 2-benzhydryl-3-[(4-methylphenyl)methoxy]-1-azabicyclo[2.2.2]octane is Cc1ccc(COC2C3CCN(CC3)C2C(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 2-benzhydryl-3-[(4-methylphenyl)methoxy]-1-azabicyclo[2.2.2]octane?
The InChIKey is MCHFVMZJGMVKRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31NO/c1-21-12-14-22(15-13-21)20-30-28-25-16-18-29(19-17-25)27(28)26(23-8-4-2-5-9-23)24-10-6-3-7-11-24/h2-15,25-28H,16-20H2,1H3.
What are the key properties of 2-benzhydryl-3-[(4-methylphenyl)methoxy]-1-azabicyclo[2.2.2]octane?
2-benzhydryl-3-[(4-methylphenyl)methoxy]-1-azabicyclo[2.2.2]octane has a molecular weight of 397.56 g/mol, XLogP of 5.81, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzhydryl-3-[(4-methylphenyl)methoxy]-1-azabicyclo[2.2.2]octane is sourced from PubChem (CID 19797451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).