3-methyl-2,4-diphenyl-N-phenylmethoxy-3-azabicyclo[3.3.1]nonan-9-imine

C28H30N2O — CID 46878947

IUPAC3-methyl-2,4-diphenyl-N-phenylmethoxy-3-azabicyclo[3.3.1]nonan-9-imine
SMILESCN1C(c2ccccc2)C2CCCC(C2=NOCc2ccccc2)C1c1ccccc1
InChIInChI=1S/C28H30N2O/c1-30-27(22-14-7-3-8-15-22)24-18-11-19-25(28(30)23-16-9-4-10-17-23)26(24)29-31-20-21-12-5-2-6-13-21/h2-10,12-17,24-25,27-28H,11,18-20H2,1H3
InChIKeyVMOGHIXUNRFKBX-UHFFFAOYSA-N
MW410.56 g/mol
LogP6.40
Rot. Bonds5

About 3-methyl-2,4-diphenyl-N-phenylmethoxy-3-azabicyclo[3.3.1]nonan-9-imine

3-methyl-2,4-diphenyl-N-phenylmethoxy-3-azabicyclo[3.3.1]nonan-9-imine (PubChem CID 46878947) has the molecular formula C28H30N2O and a molecular weight of 410.56 g/mol. Its IUPAC name is 3-methyl-2,4-diphenyl-N-phenylmethoxy-3-azabicyclo[3.3.1]nonan-9-imine.

Molecular Properties

Compound Name3-methyl-2,4-diphenyl-N-phenylmethoxy-3-azabicyclo[3.3.1]nonan-9-imine
PubChem CID46878947
Molecular FormulaC28H30N2O
Molecular Weight410.56 g/mol
Exact Mass410.24
IUPAC Name3-methyl-2,4-diphenyl-N-phenylmethoxy-3-azabicyclo[3.3.1]nonan-9-imine
SMILESCN1C(c2ccccc2)C2CCCC(C2=NOCc2ccccc2)C1c1ccccc1
InChIInChI=1S/C28H30N2O/c1-30-27(22-14-7-3-8-15-22)24-18-11-19-25(28(30)23-16-9-4-10-17-23)26(24)29-31-20-21-12-5-2-6-13-21/h2-10,12-17,24-25,27-28H,11,18-20H2,1H3
InChIKeyVMOGHIXUNRFKBX-UHFFFAOYSA-N
XLogP6.40
TPSA24.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.56
LogP ≤ 56.40
H-Bond Donors ≤ 50
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 3-methyl-2,4-diphenyl-N-phenylmethoxy-3-azabicyclo[3.3.1]nonan-9-imine?
The IUPAC name of 3-methyl-2,4-diphenyl-N-phenylmethoxy-3-azabicyclo[3.3.1]nonan-9-imine (CID 46878947) is 3-methyl-2,4-diphenyl-N-phenylmethoxy-3-azabicyclo[3.3.1]nonan-9-imine.
What is the SMILES notation for 3-methyl-2,4-diphenyl-N-phenylmethoxy-3-azabicyclo[3.3.1]nonan-9-imine?
The canonical SMILES for 3-methyl-2,4-diphenyl-N-phenylmethoxy-3-azabicyclo[3.3.1]nonan-9-imine is CN1C(c2ccccc2)C2CCCC(C2=NOCc2ccccc2)C1c1ccccc1.
What is the InChIKey of 3-methyl-2,4-diphenyl-N-phenylmethoxy-3-azabicyclo[3.3.1]nonan-9-imine?
The InChIKey is VMOGHIXUNRFKBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N2O/c1-30-27(22-14-7-3-8-15-22)24-18-11-19-25(28(30)23-16-9-4-10-17-23)26(24)29-31-20-21-12-5-2-6-13-21/h2-10,12-17,24-25,27-28H,11,18-20H2,1H3.
What are the key properties of 3-methyl-2,4-diphenyl-N-phenylmethoxy-3-azabicyclo[3.3.1]nonan-9-imine?
3-methyl-2,4-diphenyl-N-phenylmethoxy-3-azabicyclo[3.3.1]nonan-9-imine has a molecular weight of 410.56 g/mol, XLogP of 6.40, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2,4-diphenyl-N-phenylmethoxy-3-azabicyclo[3.3.1]nonan-9-imine is sourced from PubChem (CID 46878947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).