2-hydroxy-N-[(3S)-1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl]-2,2-diphenylacetamide bromide

C22H27BrN2O2 — CID 139752454

IUPAC2-hydroxy-N-[(3S)-1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl]-2,2-diphenylacetamide bromide
SMILESC[N+]12CCC(CC1)[C@H](NC(=O)C(O)(c1ccccc1)c1ccccc1)C2.[Br-]
InChIInChI=1S/C22H26N2O2.BrH/c1-24-14-12-17(13-15-24)20(16-24)23-21(25)22(26,18-8-4-2-5-9-18)19-10-6-3-7-11-19;/h2-11,17,20,26H,12-16H2,1H3;1H/t17?,20-,24?;/m1./s1
InChIKeyIWJDJHREIVBWHY-SZEMVBEASA-N
MW431.37 g/mol
LogP-0.72
Rot. Bonds4

About 2-hydroxy-N-[(3S)-1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl]-2,2-diphenylacetamide bromide

2-hydroxy-N-[(3S)-1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl]-2,2-diphenylacetamide bromide (PubChem CID 139752454) has the molecular formula C22H27BrN2O2 and a molecular weight of 431.37 g/mol. Its IUPAC name is 2-hydroxy-N-[(3S)-1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl]-2,2-diphenylacetamide bromide.

Molecular Properties

Compound Name2-hydroxy-N-[(3S)-1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl]-2,2-diphenylacetamide bromide
PubChem CID139752454
Molecular FormulaC22H27BrN2O2
Molecular Weight431.37 g/mol
Exact Mass430.13
IUPAC Name2-hydroxy-N-[(3S)-1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl]-2,2-diphenylacetamide bromide
SMILESC[N+]12CCC(CC1)[C@H](NC(=O)C(O)(c1ccccc1)c1ccccc1)C2.[Br-]
InChIInChI=1S/C22H26N2O2.BrH/c1-24-14-12-17(13-15-24)20(16-24)23-21(25)22(26,18-8-4-2-5-9-18)19-10-6-3-7-11-19;/h2-11,17,20,26H,12-16H2,1H3;1H/t17?,20-,24?;/m1./s1
InChIKeyIWJDJHREIVBWHY-SZEMVBEASA-N
XLogP-0.72
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.37
LogP ≤ 5-0.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

2-hydroxy-N-(2-methylcyclopropyl)-2,2-diphenylacetamide
CID 110929887
2-cyclopentyl-2-hydroxy-2-phenylacetate;1-methyl-1-azoniabicyclo[2.2.2]octan-3-ol;bromide
CID 21127752
[(3R)-1,1-dimethylpyrrolidin-1-ium-3-yl] 2-hydroxy-2,2-diphenylacetate bromide
CID 76965754
[(3R)-1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-cyclohexyl-2-hydroxy-2-phenylacetate
CID 24811819
2-hydroxy-N-[(3R)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-yl]-2,2-dithiophen-2-ylacetamide bromide
CID 10053613
N-(1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl)pentanamide
CID 59019150
2-hydroxy-N-(6-oxopiperidin-3-yl)-2,2-diphenylacetamide
CID 111102359
1,1-dimethylpiperidin-1-ium-3-ol;2-hydroxy-2,2-diphenylacetate
CID 23615823
[(3S)-1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-(hydroxymethyl)-2-phenylbutanoate
CID 831673
2-hydroxy-N',N'-dimethyl-2,2-diphenylacetohydrazide
CID 12885881
[2-[(2-hydroxy-2,2-diphenylacetyl)amino]-7-bicyclo[2.2.1]heptanyl]-dimethyl-(3-phenoxypropyl)azanium
CID 58580040
2-hydroxy-N-[(E)-[(2E)-2-[(2-hydroxy-2,2-diphenylacetyl)hydrazinylidene]ethylidene]amino]-2,2-diphenylacetamide
CID 46495023

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-N-[(3S)-1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl]-2,2-diphenylacetamide bromide?
The IUPAC name of 2-hydroxy-N-[(3S)-1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl]-2,2-diphenylacetamide bromide (CID 139752454) is 2-hydroxy-N-[(3S)-1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl]-2,2-diphenylacetamide bromide.
What is the SMILES notation for 2-hydroxy-N-[(3S)-1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl]-2,2-diphenylacetamide bromide?
The canonical SMILES for 2-hydroxy-N-[(3S)-1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl]-2,2-diphenylacetamide bromide is C[N+]12CCC(CC1)[C@H](NC(=O)C(O)(c1ccccc1)c1ccccc1)C2.[Br-].
What is the InChIKey of 2-hydroxy-N-[(3S)-1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl]-2,2-diphenylacetamide bromide?
The InChIKey is IWJDJHREIVBWHY-SZEMVBEASA-N. The full InChI is InChI=1S/C22H26N2O2.BrH/c1-24-14-12-17(13-15-24)20(16-24)23-21(25)22(26,18-8-4-2-5-9-18)19-10-6-3-7-11-19;/h2-11,17,20,26H,12-16H2,1H3;1H/t17?,20-,24?;/m1./s1.
What are the key properties of 2-hydroxy-N-[(3S)-1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl]-2,2-diphenylacetamide bromide?
2-hydroxy-N-[(3S)-1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl]-2,2-diphenylacetamide bromide has a molecular weight of 431.37 g/mol, XLogP of -0.72, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-N-[(3S)-1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl]-2,2-diphenylacetamide bromide is sourced from PubChem (CID 139752454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).