N-[(2S,3R)-2-benzhydryl-1-azabicyclo[2.2.2]octan-3-yl]-1-(4-methoxyphenyl)methanimine

C28H30N2O — CID 67825543

IUPACN-[(2S,3R)-2-benzhydryl-1-azabicyclo[2.2.2]octan-3-yl]-1-(4-methoxyphenyl)methanimine
SMILESCOc1ccc(/C=N/[C@@H]2C3CCN(CC3)[C@H]2C(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C28H30N2O/c1-31-25-14-12-21(13-15-25)20-29-27-24-16-18-30(19-17-24)28(27)26(22-8-4-2-5-9-22)23-10-6-3-7-11-23/h2-15,20,24,26-28H,16-19H2,1H3/b29-20+/t27-,28+/m1/s1
InChIKeyLKDIQMMCUZGPDG-DLURHKRVSA-N
MW410.56 g/mol
LogP5.41
Rot. Bonds6

About N-[(2S,3R)-2-benzhydryl-1-azabicyclo[2.2.2]octan-3-yl]-1-(4-methoxyphenyl)methanimine

N-[(2S,3R)-2-benzhydryl-1-azabicyclo[2.2.2]octan-3-yl]-1-(4-methoxyphenyl)methanimine (PubChem CID 67825543) has the molecular formula C28H30N2O and a molecular weight of 410.56 g/mol. Its IUPAC name is N-[(2S,3R)-2-benzhydryl-1-azabicyclo[2.2.2]octan-3-yl]-1-(4-methoxyphenyl)methanimine.

Molecular Properties

Compound NameN-[(2S,3R)-2-benzhydryl-1-azabicyclo[2.2.2]octan-3-yl]-1-(4-methoxyphenyl)methanimine
PubChem CID67825543
Molecular FormulaC28H30N2O
Molecular Weight410.56 g/mol
Exact Mass410.24
IUPAC NameN-[(2S,3R)-2-benzhydryl-1-azabicyclo[2.2.2]octan-3-yl]-1-(4-methoxyphenyl)methanimine
SMILESCOc1ccc(/C=N/[C@@H]2C3CCN(CC3)[C@H]2C(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C28H30N2O/c1-31-25-14-12-21(13-15-25)20-29-27-24-16-18-30(19-17-24)28(27)26(22-8-4-2-5-9-22)23-10-6-3-7-11-23/h2-15,20,24,26-28H,16-19H2,1H3/b29-20+/t27-,28+/m1/s1
InChIKeyLKDIQMMCUZGPDG-DLURHKRVSA-N
XLogP5.41
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 ≤ 55.41
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 N-[(2S,3R)-2-benzhydryl-1-azabicyclo[2.2.2]octan-3-yl]-1-(4-methoxyphenyl)methanimine?
The IUPAC name of N-[(2S,3R)-2-benzhydryl-1-azabicyclo[2.2.2]octan-3-yl]-1-(4-methoxyphenyl)methanimine (CID 67825543) is N-[(2S,3R)-2-benzhydryl-1-azabicyclo[2.2.2]octan-3-yl]-1-(4-methoxyphenyl)methanimine.
What is the SMILES notation for N-[(2S,3R)-2-benzhydryl-1-azabicyclo[2.2.2]octan-3-yl]-1-(4-methoxyphenyl)methanimine?
The canonical SMILES for N-[(2S,3R)-2-benzhydryl-1-azabicyclo[2.2.2]octan-3-yl]-1-(4-methoxyphenyl)methanimine is COc1ccc(/C=N/[C@@H]2C3CCN(CC3)[C@H]2C(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of N-[(2S,3R)-2-benzhydryl-1-azabicyclo[2.2.2]octan-3-yl]-1-(4-methoxyphenyl)methanimine?
The InChIKey is LKDIQMMCUZGPDG-DLURHKRVSA-N. The full InChI is InChI=1S/C28H30N2O/c1-31-25-14-12-21(13-15-25)20-29-27-24-16-18-30(19-17-24)28(27)26(22-8-4-2-5-9-22)23-10-6-3-7-11-23/h2-15,20,24,26-28H,16-19H2,1H3/b29-20+/t27-,28+/m1/s1.
What are the key properties of N-[(2S,3R)-2-benzhydryl-1-azabicyclo[2.2.2]octan-3-yl]-1-(4-methoxyphenyl)methanimine?
N-[(2S,3R)-2-benzhydryl-1-azabicyclo[2.2.2]octan-3-yl]-1-(4-methoxyphenyl)methanimine has a molecular weight of 410.56 g/mol, XLogP of 5.41, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R)-2-benzhydryl-1-azabicyclo[2.2.2]octan-3-yl]-1-(4-methoxyphenyl)methanimine is sourced from PubChem (CID 67825543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).