2-benzhydryl-3-phenylmethoxy-1-azabicyclo[2.2.2]octane

C27H29NO — CID 10317821

IUPAC2-benzhydryl-3-phenylmethoxy-1-azabicyclo[2.2.2]octane
SMILESc1ccc(COC2C3CCN(CC3)C2C(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C27H29NO/c1-4-10-21(11-5-1)20-29-27-24-16-18-28(19-17-24)26(27)25(22-12-6-2-7-13-22)23-14-8-3-9-15-23/h1-15,24-27H,16-20H2
InChIKeyZNUJWZLCROWJAJ-UHFFFAOYSA-N
MW383.54 g/mol
LogP5.50
Rot. Bonds6

About 2-benzhydryl-3-phenylmethoxy-1-azabicyclo[2.2.2]octane

2-benzhydryl-3-phenylmethoxy-1-azabicyclo[2.2.2]octane (PubChem CID 10317821) has the molecular formula C27H29NO and a molecular weight of 383.54 g/mol. Its IUPAC name is 2-benzhydryl-3-phenylmethoxy-1-azabicyclo[2.2.2]octane.

Molecular Properties

Compound Name2-benzhydryl-3-phenylmethoxy-1-azabicyclo[2.2.2]octane
PubChem CID10317821
Molecular FormulaC27H29NO
Molecular Weight383.54 g/mol
Exact Mass383.22
IUPAC Name2-benzhydryl-3-phenylmethoxy-1-azabicyclo[2.2.2]octane
SMILESc1ccc(COC2C3CCN(CC3)C2C(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C27H29NO/c1-4-10-21(11-5-1)20-29-27-24-16-18-28(19-17-24)26(27)25(22-12-6-2-7-13-22)23-14-8-3-9-15-23/h1-15,24-27H,16-20H2
InChIKeyZNUJWZLCROWJAJ-UHFFFAOYSA-N
XLogP5.50
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.54
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-benzhydryl-3-phenylmethoxy-1-azabicyclo[2.2.2]octane?
The IUPAC name of 2-benzhydryl-3-phenylmethoxy-1-azabicyclo[2.2.2]octane (CID 10317821) is 2-benzhydryl-3-phenylmethoxy-1-azabicyclo[2.2.2]octane.
What is the SMILES notation for 2-benzhydryl-3-phenylmethoxy-1-azabicyclo[2.2.2]octane?
The canonical SMILES for 2-benzhydryl-3-phenylmethoxy-1-azabicyclo[2.2.2]octane is c1ccc(COC2C3CCN(CC3)C2C(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 2-benzhydryl-3-phenylmethoxy-1-azabicyclo[2.2.2]octane?
The InChIKey is ZNUJWZLCROWJAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29NO/c1-4-10-21(11-5-1)20-29-27-24-16-18-28(19-17-24)26(27)25(22-12-6-2-7-13-22)23-14-8-3-9-15-23/h1-15,24-27H,16-20H2.
What are the key properties of 2-benzhydryl-3-phenylmethoxy-1-azabicyclo[2.2.2]octane?
2-benzhydryl-3-phenylmethoxy-1-azabicyclo[2.2.2]octane has a molecular weight of 383.54 g/mol, XLogP of 5.50, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzhydryl-3-phenylmethoxy-1-azabicyclo[2.2.2]octane is sourced from PubChem (CID 10317821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).