2-benzhydryl-N-[(3-methoxyphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-imine

C28H30N2O — CID 19811654

IUPAC2-benzhydryl-N-[(3-methoxyphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-imine
SMILESCOc1cccc(C/N=C2\C3CCN(CC3)C2C(c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C28H30N2O/c1-31-25-14-8-9-21(19-25)20-29-27-24-15-17-30(18-16-24)28(27)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/b29-27+
InChIKeyVNDPMZPDDIAAPM-ORIPQNMZSA-N
MW410.56 g/mol
LogP5.56
Rot. Bonds6

About 2-benzhydryl-N-[(3-methoxyphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-imine

2-benzhydryl-N-[(3-methoxyphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-imine (PubChem CID 19811654) has the molecular formula C28H30N2O and a molecular weight of 410.56 g/mol. Its IUPAC name is 2-benzhydryl-N-[(3-methoxyphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-imine.

Molecular Properties

Compound Name2-benzhydryl-N-[(3-methoxyphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-imine
PubChem CID19811654
Molecular FormulaC28H30N2O
Molecular Weight410.56 g/mol
Exact Mass410.24
IUPAC Name2-benzhydryl-N-[(3-methoxyphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-imine
SMILESCOc1cccc(C/N=C2\C3CCN(CC3)C2C(c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C28H30N2O/c1-31-25-14-8-9-21(19-25)20-29-27-24-15-17-30(18-16-24)28(27)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/b29-27+
InChIKeyVNDPMZPDDIAAPM-ORIPQNMZSA-N
XLogP5.56
TPSA24.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.56
LogP ≤ 55.56
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-[(3-methoxyphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-imine?
The IUPAC name of 2-benzhydryl-N-[(3-methoxyphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-imine (CID 19811654) is 2-benzhydryl-N-[(3-methoxyphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-imine.
What is the SMILES notation for 2-benzhydryl-N-[(3-methoxyphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-imine?
The canonical SMILES for 2-benzhydryl-N-[(3-methoxyphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-imine is COc1cccc(C/N=C2\C3CCN(CC3)C2C(c2ccccc2)c2ccccc2)c1.
What is the InChIKey of 2-benzhydryl-N-[(3-methoxyphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-imine?
The InChIKey is VNDPMZPDDIAAPM-ORIPQNMZSA-N. The full InChI is InChI=1S/C28H30N2O/c1-31-25-14-8-9-21(19-25)20-29-27-24-15-17-30(18-16-24)28(27)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/b29-27+.
What are the key properties of 2-benzhydryl-N-[(3-methoxyphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-imine?
2-benzhydryl-N-[(3-methoxyphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-imine has a molecular weight of 410.56 g/mol, XLogP of 5.56, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzhydryl-N-[(3-methoxyphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-imine is sourced from PubChem (CID 19811654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).