2-benzhydryl-N-(pyridin-4-ylmethyl)-1-azabicyclo[2.2.2]octan-3-imine

C26H27N3 — CID 19811738

IUPAC2-benzhydryl-N-(pyridin-4-ylmethyl)-1-azabicyclo[2.2.2]octan-3-imine
SMILESc1ccc(C(c2ccccc2)C2/C(=N/Cc3ccncc3)C3CCN2CC3)cc1
InChIInChI=1S/C26H27N3/c1-3-7-21(8-4-1)24(22-9-5-2-6-10-22)26-25(23-13-17-29(26)18-14-23)28-19-20-11-15-27-16-12-20/h1-12,15-16,23-24,26H,13-14,17-19H2/b28-25+
InChIKeyBQMQHODSHVNVJC-AZPGRJICSA-N
MW381.52 g/mol
LogP4.95
Rot. Bonds5

About 2-benzhydryl-N-(pyridin-4-ylmethyl)-1-azabicyclo[2.2.2]octan-3-imine

2-benzhydryl-N-(pyridin-4-ylmethyl)-1-azabicyclo[2.2.2]octan-3-imine (PubChem CID 19811738) has the molecular formula C26H27N3 and a molecular weight of 381.52 g/mol. Its IUPAC name is 2-benzhydryl-N-(pyridin-4-ylmethyl)-1-azabicyclo[2.2.2]octan-3-imine.

Molecular Properties

Compound Name2-benzhydryl-N-(pyridin-4-ylmethyl)-1-azabicyclo[2.2.2]octan-3-imine
PubChem CID19811738
Molecular FormulaC26H27N3
Molecular Weight381.52 g/mol
Exact Mass381.22
IUPAC Name2-benzhydryl-N-(pyridin-4-ylmethyl)-1-azabicyclo[2.2.2]octan-3-imine
SMILESc1ccc(C(c2ccccc2)C2/C(=N/Cc3ccncc3)C3CCN2CC3)cc1
InChIInChI=1S/C26H27N3/c1-3-7-21(8-4-1)24(22-9-5-2-6-10-22)26-25(23-13-17-29(26)18-14-23)28-19-20-11-15-27-16-12-20/h1-12,15-16,23-24,26H,13-14,17-19H2/b28-25+
InChIKeyBQMQHODSHVNVJC-AZPGRJICSA-N
XLogP4.95
TPSA28.49 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.52
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-benzhydryl-N-(pyridin-4-ylmethyl)-1-azabicyclo[2.2.2]octan-3-imine?
The IUPAC name of 2-benzhydryl-N-(pyridin-4-ylmethyl)-1-azabicyclo[2.2.2]octan-3-imine (CID 19811738) is 2-benzhydryl-N-(pyridin-4-ylmethyl)-1-azabicyclo[2.2.2]octan-3-imine.
What is the SMILES notation for 2-benzhydryl-N-(pyridin-4-ylmethyl)-1-azabicyclo[2.2.2]octan-3-imine?
The canonical SMILES for 2-benzhydryl-N-(pyridin-4-ylmethyl)-1-azabicyclo[2.2.2]octan-3-imine is c1ccc(C(c2ccccc2)C2/C(=N/Cc3ccncc3)C3CCN2CC3)cc1.
What is the InChIKey of 2-benzhydryl-N-(pyridin-4-ylmethyl)-1-azabicyclo[2.2.2]octan-3-imine?
The InChIKey is BQMQHODSHVNVJC-AZPGRJICSA-N. The full InChI is InChI=1S/C26H27N3/c1-3-7-21(8-4-1)24(22-9-5-2-6-10-22)26-25(23-13-17-29(26)18-14-23)28-19-20-11-15-27-16-12-20/h1-12,15-16,23-24,26H,13-14,17-19H2/b28-25+.
What are the key properties of 2-benzhydryl-N-(pyridin-4-ylmethyl)-1-azabicyclo[2.2.2]octan-3-imine?
2-benzhydryl-N-(pyridin-4-ylmethyl)-1-azabicyclo[2.2.2]octan-3-imine has a molecular weight of 381.52 g/mol, XLogP of 4.95, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzhydryl-N-(pyridin-4-ylmethyl)-1-azabicyclo[2.2.2]octan-3-imine is sourced from PubChem (CID 19811738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).