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

C29H33NO3 — CID 19797439

IUPAC2-benzhydryl-3-[(3,5-dimethoxyphenyl)methoxy]-1-azabicyclo[2.2.2]octane
SMILESCOc1cc(COC2C3CCN(CC3)C2C(c2ccccc2)c2ccccc2)cc(OC)c1
InChIInChI=1S/C29H33NO3/c1-31-25-17-21(18-26(19-25)32-2)20-33-29-24-13-15-30(16-14-24)28(29)27(22-9-5-3-6-10-22)23-11-7-4-8-12-23/h3-12,17-19,24,27-29H,13-16,20H2,1-2H3
InChIKeyDCAGUAUHSOJEOX-UHFFFAOYSA-N
MW443.59 g/mol
LogP5.52
Rot. Bonds8

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

2-benzhydryl-3-[(3,5-dimethoxyphenyl)methoxy]-1-azabicyclo[2.2.2]octane (PubChem CID 19797439) has the molecular formula C29H33NO3 and a molecular weight of 443.59 g/mol. Its IUPAC name is 2-benzhydryl-3-[(3,5-dimethoxyphenyl)methoxy]-1-azabicyclo[2.2.2]octane.

Molecular Properties

Compound Name2-benzhydryl-3-[(3,5-dimethoxyphenyl)methoxy]-1-azabicyclo[2.2.2]octane
PubChem CID19797439
Molecular FormulaC29H33NO3
Molecular Weight443.59 g/mol
Exact Mass443.25
IUPAC Name2-benzhydryl-3-[(3,5-dimethoxyphenyl)methoxy]-1-azabicyclo[2.2.2]octane
SMILESCOc1cc(COC2C3CCN(CC3)C2C(c2ccccc2)c2ccccc2)cc(OC)c1
InChIInChI=1S/C29H33NO3/c1-31-25-17-21(18-26(19-25)32-2)20-33-29-24-13-15-30(16-14-24)28(29)27(22-9-5-3-6-10-22)23-11-7-4-8-12-23/h3-12,17-19,24,27-29H,13-16,20H2,1-2H3
InChIKeyDCAGUAUHSOJEOX-UHFFFAOYSA-N
XLogP5.52
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.59
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-benzhydryl-3-[(3,5-dimethoxyphenyl)methoxy]-1-azabicyclo[2.2.2]octane?
The IUPAC name of 2-benzhydryl-3-[(3,5-dimethoxyphenyl)methoxy]-1-azabicyclo[2.2.2]octane (CID 19797439) is 2-benzhydryl-3-[(3,5-dimethoxyphenyl)methoxy]-1-azabicyclo[2.2.2]octane.
What is the SMILES notation for 2-benzhydryl-3-[(3,5-dimethoxyphenyl)methoxy]-1-azabicyclo[2.2.2]octane?
The canonical SMILES for 2-benzhydryl-3-[(3,5-dimethoxyphenyl)methoxy]-1-azabicyclo[2.2.2]octane is COc1cc(COC2C3CCN(CC3)C2C(c2ccccc2)c2ccccc2)cc(OC)c1.
What is the InChIKey of 2-benzhydryl-3-[(3,5-dimethoxyphenyl)methoxy]-1-azabicyclo[2.2.2]octane?
The InChIKey is DCAGUAUHSOJEOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33NO3/c1-31-25-17-21(18-26(19-25)32-2)20-33-29-24-13-15-30(16-14-24)28(29)27(22-9-5-3-6-10-22)23-11-7-4-8-12-23/h3-12,17-19,24,27-29H,13-16,20H2,1-2H3.
What are the key properties of 2-benzhydryl-3-[(3,5-dimethoxyphenyl)methoxy]-1-azabicyclo[2.2.2]octane?
2-benzhydryl-3-[(3,5-dimethoxyphenyl)methoxy]-1-azabicyclo[2.2.2]octane has a molecular weight of 443.59 g/mol, XLogP of 5.52, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzhydryl-3-[(3,5-dimethoxyphenyl)methoxy]-1-azabicyclo[2.2.2]octane is sourced from PubChem (CID 19797439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).