2-[[(2S,3R)-2-benzhydryl-1-azabicyclo[2.2.2]octan-3-yl]iminomethyl]benzoic acid

C28H28N2O2 — CID 67825710

IUPAC2-[[(2S,3R)-2-benzhydryl-1-azabicyclo[2.2.2]octan-3-yl]iminomethyl]benzoic acid
SMILESO=C(O)c1ccccc1/C=N/[C@@H]1C2CCN(CC2)[C@H]1C(c1ccccc1)c1ccccc1
InChIInChI=1S/C28H28N2O2/c31-28(32)24-14-8-7-13-23(24)19-29-26-22-15-17-30(18-16-22)27(26)25(20-9-3-1-4-10-20)21-11-5-2-6-12-21/h1-14,19,22,25-27H,15-18H2,(H,31,32)/b29-19+/t26-,27+/m1/s1
InChIKeyPTBMYDCHRHWVOM-SZUNQTJJSA-N
MW424.54 g/mol
LogP5.10
Rot. Bonds6

About 2-[[(2S,3R)-2-benzhydryl-1-azabicyclo[2.2.2]octan-3-yl]iminomethyl]benzoic acid

2-[[(2S,3R)-2-benzhydryl-1-azabicyclo[2.2.2]octan-3-yl]iminomethyl]benzoic acid (PubChem CID 67825710) has the molecular formula C28H28N2O2 and a molecular weight of 424.54 g/mol. Its IUPAC name is 2-[[(2S,3R)-2-benzhydryl-1-azabicyclo[2.2.2]octan-3-yl]iminomethyl]benzoic acid.

Molecular Properties

Compound Name2-[[(2S,3R)-2-benzhydryl-1-azabicyclo[2.2.2]octan-3-yl]iminomethyl]benzoic acid
PubChem CID67825710
Molecular FormulaC28H28N2O2
Molecular Weight424.54 g/mol
Exact Mass424.22
IUPAC Name2-[[(2S,3R)-2-benzhydryl-1-azabicyclo[2.2.2]octan-3-yl]iminomethyl]benzoic acid
SMILESO=C(O)c1ccccc1/C=N/[C@@H]1C2CCN(CC2)[C@H]1C(c1ccccc1)c1ccccc1
InChIInChI=1S/C28H28N2O2/c31-28(32)24-14-8-7-13-23(24)19-29-26-22-15-17-30(18-16-22)27(26)25(20-9-3-1-4-10-20)21-11-5-2-6-12-21/h1-14,19,22,25-27H,15-18H2,(H,31,32)/b29-19+/t26-,27+/m1/s1
InChIKeyPTBMYDCHRHWVOM-SZUNQTJJSA-N
XLogP5.10
TPSA52.90 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.54
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[[(2S,3R)-2-benzhydryl-1-azabicyclo[2.2.2]octan-3-yl]iminomethyl]benzoic acid with MolForge

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Related Compounds

N-[(2S,3R)-2-benzhydryl-1-azabicyclo[2.2.2]octan-3-yl]-1-(4-methoxyphenyl)methanimine
CID 67825543
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
2-benzhydryl-1-azabicyclo[2.2.2]octane-3-carboxylic acid
CID 18921965
(3R)-2-benzhydryl-1-azabicyclo[2.2.2]octan-3-amine
CID 67790073
2-benzhydryl-3-phenylmethoxy-1-azabicyclo[2.2.2]octane;oxalic acid
CID 19797464
2-[(E)-[(E)-(2-carboxyphenyl)methylidenehydrazinylidene]methyl]benzoic acid
CID 69303300
(2R,3R)-2-benzhydryl-3-[(4-methylphenyl)methoxy]-1-azabicyclo[2.2.2]octane;oxalic acid
CID 67695442
(2R,3R)-2-benzhydryl-3-[(4-chlorophenyl)methoxy]-1-azabicyclo[2.2.2]octane;oxalic acid
CID 67857623
2-[(E)-piperidin-1-yliminomethyl]benzoic acid
CID 24560902
N-[(2S,3S)-2-benzhydryl-1-azabicyclo[2.2.2]octan-3-yl]benzenesulfonamide
CID 10812646
2-[(Z)-[[2-oxo-2-[[(1S)-1-phenylethyl]amino]acetyl]hydrazinylidene]methyl]benzoic acid
CID 94847399

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S,3R)-2-benzhydryl-1-azabicyclo[2.2.2]octan-3-yl]iminomethyl]benzoic acid?
The IUPAC name of 2-[[(2S,3R)-2-benzhydryl-1-azabicyclo[2.2.2]octan-3-yl]iminomethyl]benzoic acid (CID 67825710) is 2-[[(2S,3R)-2-benzhydryl-1-azabicyclo[2.2.2]octan-3-yl]iminomethyl]benzoic acid.
What is the SMILES notation for 2-[[(2S,3R)-2-benzhydryl-1-azabicyclo[2.2.2]octan-3-yl]iminomethyl]benzoic acid?
The canonical SMILES for 2-[[(2S,3R)-2-benzhydryl-1-azabicyclo[2.2.2]octan-3-yl]iminomethyl]benzoic acid is O=C(O)c1ccccc1/C=N/[C@@H]1C2CCN(CC2)[C@H]1C(c1ccccc1)c1ccccc1.
What is the InChIKey of 2-[[(2S,3R)-2-benzhydryl-1-azabicyclo[2.2.2]octan-3-yl]iminomethyl]benzoic acid?
The InChIKey is PTBMYDCHRHWVOM-SZUNQTJJSA-N. The full InChI is InChI=1S/C28H28N2O2/c31-28(32)24-14-8-7-13-23(24)19-29-26-22-15-17-30(18-16-22)27(26)25(20-9-3-1-4-10-20)21-11-5-2-6-12-21/h1-14,19,22,25-27H,15-18H2,(H,31,32)/b29-19+/t26-,27+/m1/s1.
What are the key properties of 2-[[(2S,3R)-2-benzhydryl-1-azabicyclo[2.2.2]octan-3-yl]iminomethyl]benzoic acid?
2-[[(2S,3R)-2-benzhydryl-1-azabicyclo[2.2.2]octan-3-yl]iminomethyl]benzoic acid has a molecular weight of 424.54 g/mol, XLogP of 5.10, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S,3R)-2-benzhydryl-1-azabicyclo[2.2.2]octan-3-yl]iminomethyl]benzoic acid is sourced from PubChem (CID 67825710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).