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

C28H31NO2 — CID 19797477

IUPAC2-benzhydryl-3-[(3-methoxyphenyl)methoxy]-1-azabicyclo[2.2.2]octane
SMILESCOc1cccc(COC2C3CCN(CC3)C2C(c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C28H31NO2/c1-30-25-14-8-9-21(19-25)20-31-28-24-15-17-29(18-16-24)27(28)26(22-10-4-2-5-11-22)23-12-6-3-7-13-23/h2-14,19,24,26-28H,15-18,20H2,1H3
InChIKeyTXDIYPDUXRZWER-UHFFFAOYSA-N
MW413.56 g/mol
LogP5.51
Rot. Bonds7

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

2-benzhydryl-3-[(3-methoxyphenyl)methoxy]-1-azabicyclo[2.2.2]octane (PubChem CID 19797477) has the molecular formula C28H31NO2 and a molecular weight of 413.56 g/mol. Its IUPAC name is 2-benzhydryl-3-[(3-methoxyphenyl)methoxy]-1-azabicyclo[2.2.2]octane.

Molecular Properties

Compound Name2-benzhydryl-3-[(3-methoxyphenyl)methoxy]-1-azabicyclo[2.2.2]octane
PubChem CID19797477
Molecular FormulaC28H31NO2
Molecular Weight413.56 g/mol
Exact Mass413.24
IUPAC Name2-benzhydryl-3-[(3-methoxyphenyl)methoxy]-1-azabicyclo[2.2.2]octane
SMILESCOc1cccc(COC2C3CCN(CC3)C2C(c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C28H31NO2/c1-30-25-14-8-9-21(19-25)20-31-28-24-15-17-29(18-16-24)27(28)26(22-10-4-2-5-11-22)23-12-6-3-7-13-23/h2-14,19,24,26-28H,15-18,20H2,1H3
InChIKeyTXDIYPDUXRZWER-UHFFFAOYSA-N
XLogP5.51
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.56
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-benzhydryl-3-[(3-methoxyphenyl)methoxy]-1-azabicyclo[2.2.2]octane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-benzhydryl-3-[(3-methoxyphenyl)methoxy]-1-azabicyclo[2.2.2]octane?
The IUPAC name of 2-benzhydryl-3-[(3-methoxyphenyl)methoxy]-1-azabicyclo[2.2.2]octane (CID 19797477) is 2-benzhydryl-3-[(3-methoxyphenyl)methoxy]-1-azabicyclo[2.2.2]octane.
What is the SMILES notation for 2-benzhydryl-3-[(3-methoxyphenyl)methoxy]-1-azabicyclo[2.2.2]octane?
The canonical SMILES for 2-benzhydryl-3-[(3-methoxyphenyl)methoxy]-1-azabicyclo[2.2.2]octane is COc1cccc(COC2C3CCN(CC3)C2C(c2ccccc2)c2ccccc2)c1.
What is the InChIKey of 2-benzhydryl-3-[(3-methoxyphenyl)methoxy]-1-azabicyclo[2.2.2]octane?
The InChIKey is TXDIYPDUXRZWER-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31NO2/c1-30-25-14-8-9-21(19-25)20-31-28-24-15-17-29(18-16-24)27(28)26(22-10-4-2-5-11-22)23-12-6-3-7-13-23/h2-14,19,24,26-28H,15-18,20H2,1H3.
What are the key properties of 2-benzhydryl-3-[(3-methoxyphenyl)methoxy]-1-azabicyclo[2.2.2]octane?
2-benzhydryl-3-[(3-methoxyphenyl)methoxy]-1-azabicyclo[2.2.2]octane has a molecular weight of 413.56 g/mol, XLogP of 5.51, 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-methoxyphenyl)methoxy]-1-azabicyclo[2.2.2]octane is sourced from PubChem (CID 19797477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).