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

C29H33NO2 — CID 19797432

IUPAC2-benzhydryl-3-[(3-methoxy-5-methylphenyl)methoxy]-1-azabicyclo[2.2.2]octane
SMILESCOc1cc(C)cc(COC2C3CCN(CC3)C2C(c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C29H33NO2/c1-21-17-22(19-26(18-21)31-2)20-32-29-25-13-15-30(16-14-25)28(29)27(23-9-5-3-6-10-23)24-11-7-4-8-12-24/h3-12,17-19,25,27-29H,13-16,20H2,1-2H3
InChIKeyLAMLXQZWIGWWGU-UHFFFAOYSA-N
MW427.59 g/mol
LogP5.82
Rot. Bonds7

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

2-benzhydryl-3-[(3-methoxy-5-methylphenyl)methoxy]-1-azabicyclo[2.2.2]octane (PubChem CID 19797432) has the molecular formula C29H33NO2 and a molecular weight of 427.59 g/mol. Its IUPAC name is 2-benzhydryl-3-[(3-methoxy-5-methylphenyl)methoxy]-1-azabicyclo[2.2.2]octane.

Molecular Properties

Compound Name2-benzhydryl-3-[(3-methoxy-5-methylphenyl)methoxy]-1-azabicyclo[2.2.2]octane
PubChem CID19797432
Molecular FormulaC29H33NO2
Molecular Weight427.59 g/mol
Exact Mass427.25
IUPAC Name2-benzhydryl-3-[(3-methoxy-5-methylphenyl)methoxy]-1-azabicyclo[2.2.2]octane
SMILESCOc1cc(C)cc(COC2C3CCN(CC3)C2C(c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C29H33NO2/c1-21-17-22(19-26(18-21)31-2)20-32-29-25-13-15-30(16-14-25)28(29)27(23-9-5-3-6-10-23)24-11-7-4-8-12-24/h3-12,17-19,25,27-29H,13-16,20H2,1-2H3
InChIKeyLAMLXQZWIGWWGU-UHFFFAOYSA-N
XLogP5.82
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.59
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-benzhydryl-3-[(3-methoxy-5-methylphenyl)methoxy]-1-azabicyclo[2.2.2]octane?
The IUPAC name of 2-benzhydryl-3-[(3-methoxy-5-methylphenyl)methoxy]-1-azabicyclo[2.2.2]octane (CID 19797432) is 2-benzhydryl-3-[(3-methoxy-5-methylphenyl)methoxy]-1-azabicyclo[2.2.2]octane.
What is the SMILES notation for 2-benzhydryl-3-[(3-methoxy-5-methylphenyl)methoxy]-1-azabicyclo[2.2.2]octane?
The canonical SMILES for 2-benzhydryl-3-[(3-methoxy-5-methylphenyl)methoxy]-1-azabicyclo[2.2.2]octane is COc1cc(C)cc(COC2C3CCN(CC3)C2C(c2ccccc2)c2ccccc2)c1.
What is the InChIKey of 2-benzhydryl-3-[(3-methoxy-5-methylphenyl)methoxy]-1-azabicyclo[2.2.2]octane?
The InChIKey is LAMLXQZWIGWWGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33NO2/c1-21-17-22(19-26(18-21)31-2)20-32-29-25-13-15-30(16-14-25)28(29)27(23-9-5-3-6-10-23)24-11-7-4-8-12-24/h3-12,17-19,25,27-29H,13-16,20H2,1-2H3.
What are the key properties of 2-benzhydryl-3-[(3-methoxy-5-methylphenyl)methoxy]-1-azabicyclo[2.2.2]octane?
2-benzhydryl-3-[(3-methoxy-5-methylphenyl)methoxy]-1-azabicyclo[2.2.2]octane has a molecular weight of 427.59 g/mol, XLogP of 5.82, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzhydryl-3-[(3-methoxy-5-methylphenyl)methoxy]-1-azabicyclo[2.2.2]octane is sourced from PubChem (CID 19797432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).