2,4-bis(4-chlorophenyl)-N-phenylmethoxy-3-azabicyclo[3.3.1]nonan-9-imine

C27H26Cl2N2O — CID 46878944

IUPAC2,4-bis(4-chlorophenyl)-N-phenylmethoxy-3-azabicyclo[3.3.1]nonan-9-imine
SMILESClc1ccc(C2NC(c3ccc(Cl)cc3)C3CCCC2C3=NOCc2ccccc2)cc1
InChIInChI=1S/C27H26Cl2N2O/c28-21-13-9-19(10-14-21)25-23-7-4-8-24(26(30-25)20-11-15-22(29)16-12-20)27(23)31-32-17-18-5-2-1-3-6-18/h1-3,5-6,9-16,23-26,30H,4,7-8,17H2
InChIKeyIACDLWVURGDEMB-UHFFFAOYSA-N
MW465.42 g/mol
LogP7.37
Rot. Bonds5

About 2,4-bis(4-chlorophenyl)-N-phenylmethoxy-3-azabicyclo[3.3.1]nonan-9-imine

2,4-bis(4-chlorophenyl)-N-phenylmethoxy-3-azabicyclo[3.3.1]nonan-9-imine (PubChem CID 46878944) has the molecular formula C27H26Cl2N2O and a molecular weight of 465.42 g/mol. Its IUPAC name is 2,4-bis(4-chlorophenyl)-N-phenylmethoxy-3-azabicyclo[3.3.1]nonan-9-imine.

Molecular Properties

Compound Name2,4-bis(4-chlorophenyl)-N-phenylmethoxy-3-azabicyclo[3.3.1]nonan-9-imine
PubChem CID46878944
Molecular FormulaC27H26Cl2N2O
Molecular Weight465.42 g/mol
Exact Mass464.14
IUPAC Name2,4-bis(4-chlorophenyl)-N-phenylmethoxy-3-azabicyclo[3.3.1]nonan-9-imine
SMILESClc1ccc(C2NC(c3ccc(Cl)cc3)C3CCCC2C3=NOCc2ccccc2)cc1
InChIInChI=1S/C27H26Cl2N2O/c28-21-13-9-19(10-14-21)25-23-7-4-8-24(26(30-25)20-11-15-22(29)16-12-20)27(23)31-32-17-18-5-2-1-3-6-18/h1-3,5-6,9-16,23-26,30H,4,7-8,17H2
InChIKeyIACDLWVURGDEMB-UHFFFAOYSA-N
XLogP7.37
TPSA33.62 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.42
LogP ≤ 57.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,4-bis(4-chlorophenyl)-N-phenylmethoxy-3-azabicyclo[3.3.1]nonan-9-imine?
The IUPAC name of 2,4-bis(4-chlorophenyl)-N-phenylmethoxy-3-azabicyclo[3.3.1]nonan-9-imine (CID 46878944) is 2,4-bis(4-chlorophenyl)-N-phenylmethoxy-3-azabicyclo[3.3.1]nonan-9-imine.
What is the SMILES notation for 2,4-bis(4-chlorophenyl)-N-phenylmethoxy-3-azabicyclo[3.3.1]nonan-9-imine?
The canonical SMILES for 2,4-bis(4-chlorophenyl)-N-phenylmethoxy-3-azabicyclo[3.3.1]nonan-9-imine is Clc1ccc(C2NC(c3ccc(Cl)cc3)C3CCCC2C3=NOCc2ccccc2)cc1.
What is the InChIKey of 2,4-bis(4-chlorophenyl)-N-phenylmethoxy-3-azabicyclo[3.3.1]nonan-9-imine?
The InChIKey is IACDLWVURGDEMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26Cl2N2O/c28-21-13-9-19(10-14-21)25-23-7-4-8-24(26(30-25)20-11-15-22(29)16-12-20)27(23)31-32-17-18-5-2-1-3-6-18/h1-3,5-6,9-16,23-26,30H,4,7-8,17H2.
What are the key properties of 2,4-bis(4-chlorophenyl)-N-phenylmethoxy-3-azabicyclo[3.3.1]nonan-9-imine?
2,4-bis(4-chlorophenyl)-N-phenylmethoxy-3-azabicyclo[3.3.1]nonan-9-imine has a molecular weight of 465.42 g/mol, XLogP of 7.37, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-bis(4-chlorophenyl)-N-phenylmethoxy-3-azabicyclo[3.3.1]nonan-9-imine is sourced from PubChem (CID 46878944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).