2-benzhydryl-3-[(3-iodo-5-methylphenyl)methoxy]-1-azabicyclo[2.2.2]octane

C28H30INO — CID 19797422

About 2-benzhydryl-3-[(3-iodo-5-methylphenyl)methoxy]-1-azabicyclo[2.2.2]octane

2-benzhydryl-3-[(3-iodo-5-methylphenyl)methoxy]-1-azabicyclo[2.2.2]octane (PubChem CID 19797422) has the molecular formula C28H30INO and a molecular weight of 523.46 g/mol. Its IUPAC name is 2-benzhydryl-3-[(3-iodo-5-methylphenyl)methoxy]-1-azabicyclo[2.2.2]octane.

Molecular Properties

• Compound Name: 2-benzhydryl-3-[(3-iodo-5-methylphenyl)methoxy]-1-azabicyclo[2.2.2]octane
• PubChem CID: 19797422
• Molecular Formula: C28H30INO
• Molecular Weight: 523.46 g/mol
• Exact Mass: 523.14
• IUPAC Name: 2-benzhydryl-3-[(3-iodo-5-methylphenyl)methoxy]-1-azabicyclo[2.2.2]octane
• SMILES: Cc1cc(I)cc(COC2C3CCN(CC3)C2C(c2ccccc2)c2ccccc2)c1
• InChI: InChI=1S/C28H30INO/c1-20-16-21(18-25(29)17-20)19-31-28-24-12-14-30(15-13-24)27(28)26(22-8-4-2-5-9-22)23-10-6-3-7-11-23/h2-11,16-18,24,26-28H,12-15,19H2,1H3
• InChIKey: LLUKLOGVWWPZKG-UHFFFAOYSA-N
• XLogP: 6.41
• TPSA: 12.47 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.46
LogP ≤ 5	6.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-benzhydryl-3-[(3-iodo-5-methylphenyl)methoxy]-1-azabicyclo[2.2.2]octane?

The IUPAC name of 2-benzhydryl-3-[(3-iodo-5-methylphenyl)methoxy]-1-azabicyclo[2.2.2]octane (CID 19797422) is 2-benzhydryl-3-[(3-iodo-5-methylphenyl)methoxy]-1-azabicyclo[2.2.2]octane.

What is the SMILES notation for 2-benzhydryl-3-[(3-iodo-5-methylphenyl)methoxy]-1-azabicyclo[2.2.2]octane?

The canonical SMILES for 2-benzhydryl-3-[(3-iodo-5-methylphenyl)methoxy]-1-azabicyclo[2.2.2]octane is Cc1cc(I)cc(COC2C3CCN(CC3)C2C(c2ccccc2)c2ccccc2)c1.

What is the InChIKey of 2-benzhydryl-3-[(3-iodo-5-methylphenyl)methoxy]-1-azabicyclo[2.2.2]octane?

The InChIKey is LLUKLOGVWWPZKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30INO/c1-20-16-21(18-25(29)17-20)19-31-28-24-12-14-30(15-13-24)27(28)26(22-8-4-2-5-9-22)23-10-6-3-7-11-23/h2-11,16-18,24,26-28H,12-15,19H2,1H3.

What are the key properties of 2-benzhydryl-3-[(3-iodo-5-methylphenyl)methoxy]-1-azabicyclo[2.2.2]octane?

2-benzhydryl-3-[(3-iodo-5-methylphenyl)methoxy]-1-azabicyclo[2.2.2]octane has a molecular weight of 523.46 g/mol, XLogP of 6.41, 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-iodo-5-methylphenyl)methoxy]-1-azabicyclo[2.2.2]octane is sourced from PubChem (CID 19797422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).