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'}

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

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Related Compounds

N-(2-benzhydryl-1-azabicyclo[2.2.2]octan-3-yl)-1-(3-fluorophenyl)methanimine
CID 19811770
N-[(2S,3R)-2-[bis(4-bromophenyl)methyl]-1-azabicyclo[2.2.2]octan-3-yl]-1-(2-methoxyphenyl)methanimine
CID 67918703
(2R,3R)-2-benzhydryl-3-[(4-methoxyphenyl)methoxy]-1-azabicyclo[2.2.2]octane
CID 10835557
1-(4-methoxyphenyl)-N-[(1S)-1-phenylethyl]methanimine
CID 778491
(3R)-2-benzhydryl-1-azabicyclo[2.2.2]octan-3-amine
CID 67790073
1-[4-(4-methoxyphenyl)phenyl]-N-[(1S)-1-phenylethyl]methanimine
CID 101125000
1-(4-methoxyphenyl)-N-[(1R,2R)-2-[(4-methoxyphenyl)methylideneamino]cyclohexyl]methanimine
CID 11348682
(2R,3R)-2-benzhydryl-N-cyclopentyl-N-methyl-1-azabicyclo[2.2.2]octan-3-amine
CID 54495837
(3R)-2-benzhydryl-N-[(2-methoxy-5-propan-2-ylphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine
CID 59045714
(E)-1-(4-methoxyphenyl)-N-phenoxymethanimine
CID 11790929
(2R)-2-benzhydryl-N-benzyl-1-azabicyclo[2.2.2]octan-3-amine
CID 174907916
2-(4-methoxyphenyl)-N-[(1S)-1-phenylethyl]ethanimine
CID 118455718

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).