[(3R)-3-[methyl(2-phenylethyl)amino]piperidin-1-yl]-(1-oxidopyridin-1-ium-3-yl)methanone

C20H25N3O2 — CID 25455767

IUPAC[(3R)-3-[methyl(2-phenylethyl)amino]piperidin-1-yl]-(1-oxidopyridin-1-ium-3-yl)methanone
SMILESCN(CCc1ccccc1)[C@@H]1CCCN(C(=O)c2ccc[n+]([O-])c2)C1
InChIInChI=1S/C20H25N3O2/c1-21(14-11-17-7-3-2-4-8-17)19-10-6-12-22(16-19)20(24)18-9-5-13-23(25)15-18/h2-5,7-9,13,15,19H,6,10-12,14,16H2,1H3/t19-/m1/s1
InChIKeyZGIQHYCMYIVSQA-LJQANCHMSA-N
MW339.44 g/mol
LogP2.10
Rot. Bonds5

About [(3R)-3-[methyl(2-phenylethyl)amino]piperidin-1-yl]-(1-oxidopyridin-1-ium-3-yl)methanone

[(3R)-3-[methyl(2-phenylethyl)amino]piperidin-1-yl]-(1-oxidopyridin-1-ium-3-yl)methanone (PubChem CID 25455767) has the molecular formula C20H25N3O2 and a molecular weight of 339.44 g/mol. Its IUPAC name is [(3R)-3-[methyl(2-phenylethyl)amino]piperidin-1-yl]-(1-oxidopyridin-1-ium-3-yl)methanone.

Molecular Properties

Compound Name[(3R)-3-[methyl(2-phenylethyl)amino]piperidin-1-yl]-(1-oxidopyridin-1-ium-3-yl)methanone
PubChem CID25455767
Molecular FormulaC20H25N3O2
Molecular Weight339.44 g/mol
Exact Mass339.19
IUPAC Name[(3R)-3-[methyl(2-phenylethyl)amino]piperidin-1-yl]-(1-oxidopyridin-1-ium-3-yl)methanone
SMILESCN(CCc1ccccc1)[C@@H]1CCCN(C(=O)c2ccc[n+]([O-])c2)C1
InChIInChI=1S/C20H25N3O2/c1-21(14-11-17-7-3-2-4-8-17)19-10-6-12-22(16-19)20(24)18-9-5-13-23(25)15-18/h2-5,7-9,13,15,19H,6,10-12,14,16H2,1H3/t19-/m1/s1
InChIKeyZGIQHYCMYIVSQA-LJQANCHMSA-N
XLogP2.10
TPSA50.49 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

[3-[benzyl(methyl)amino]piperidin-1-yl]-(1-oxidopyridin-1-ium-4-yl)methanone
CID 45204558
1-[3-[methyl(2-phenylethyl)amino]piperidin-1-yl]-2-methylsulfanylethanone
CID 45175382
2-methyl-6-[3-[methyl(2-phenylethyl)amino]piperidine-1-carbonyl]pyridazin-3-one
CID 56705502
isoquinolin-1-yl-[(3S)-3-[methyl(2-phenylethyl)amino]piperidin-1-yl]methanone
CID 25296938
1-[3,5-dimethyl-4-[3-[methyl(2-phenylethyl)amino]piperidine-1-carbonyl]-1H-pyrrol-2-yl]ethanone
CID 45199506
1-[3,5-dimethyl-4-[(3S)-3-[methyl(2-phenylethyl)amino]piperidine-1-carbonyl]-1H-pyrrol-2-yl]ethanone
CID 25279549
[(3R)-3-[methyl(2-phenylethyl)amino]piperidin-1-yl]-[4-(tetrazol-1-ylmethyl)phenyl]methanone
CID 25306950
[1-(1-oxidopyridin-1-ium-3-carbonyl)piperidin-3-yl]-(4-phenylphenyl)methanone
CID 45205195
N-[5-[(3S)-3-[methyl(2-phenylethyl)amino]piperidine-1-carbonyl]-1,3-thiazol-2-yl]acetamide
CID 95713956
1-[3-[methyl(2-phenylethyl)amino]piperidin-1-yl]-2-pyrimidin-2-ylsulfanylethanone
CID 45202124
[(3S)-1-(1-oxidopyridin-1-ium-3-carbonyl)piperidin-3-yl]-(4-phenoxyphenyl)methanone
CID 42147812
[(3S)-3-(1-methylpyrazol-3-yl)piperidin-1-yl]-(1-oxidopyridin-1-ium-3-yl)methanone
CID 129356165

Frequently Asked Questions

What is the IUPAC name of [(3R)-3-[methyl(2-phenylethyl)amino]piperidin-1-yl]-(1-oxidopyridin-1-ium-3-yl)methanone?
The IUPAC name of [(3R)-3-[methyl(2-phenylethyl)amino]piperidin-1-yl]-(1-oxidopyridin-1-ium-3-yl)methanone (CID 25455767) is [(3R)-3-[methyl(2-phenylethyl)amino]piperidin-1-yl]-(1-oxidopyridin-1-ium-3-yl)methanone.
What is the SMILES notation for [(3R)-3-[methyl(2-phenylethyl)amino]piperidin-1-yl]-(1-oxidopyridin-1-ium-3-yl)methanone?
The canonical SMILES for [(3R)-3-[methyl(2-phenylethyl)amino]piperidin-1-yl]-(1-oxidopyridin-1-ium-3-yl)methanone is CN(CCc1ccccc1)[C@@H]1CCCN(C(=O)c2ccc[n+]([O-])c2)C1.
What is the InChIKey of [(3R)-3-[methyl(2-phenylethyl)amino]piperidin-1-yl]-(1-oxidopyridin-1-ium-3-yl)methanone?
The InChIKey is ZGIQHYCMYIVSQA-LJQANCHMSA-N. The full InChI is InChI=1S/C20H25N3O2/c1-21(14-11-17-7-3-2-4-8-17)19-10-6-12-22(16-19)20(24)18-9-5-13-23(25)15-18/h2-5,7-9,13,15,19H,6,10-12,14,16H2,1H3/t19-/m1/s1.
What are the key properties of [(3R)-3-[methyl(2-phenylethyl)amino]piperidin-1-yl]-(1-oxidopyridin-1-ium-3-yl)methanone?
[(3R)-3-[methyl(2-phenylethyl)amino]piperidin-1-yl]-(1-oxidopyridin-1-ium-3-yl)methanone has a molecular weight of 339.44 g/mol, XLogP of 2.10, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-[methyl(2-phenylethyl)amino]piperidin-1-yl]-(1-oxidopyridin-1-ium-3-yl)methanone is sourced from PubChem (CID 25455767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).