[4-[2-(4-methylphenyl)ethyl]piperidin-1-yl]-(1-oxidopyridin-1-ium-3-yl)methanone

C20H24N2O2 — CID 24571460

IUPAC[4-[2-(4-methylphenyl)ethyl]piperidin-1-yl]-(1-oxidopyridin-1-ium-3-yl)methanone
SMILESCc1ccc(CCC2CCN(C(=O)c3ccc[n+]([O-])c3)CC2)cc1
InChIInChI=1S/C20H24N2O2/c1-16-4-6-17(7-5-16)8-9-18-10-13-21(14-11-18)20(23)19-3-2-12-22(24)15-19/h2-7,12,15,18H,8-11,13-14H2,1H3
InChIKeyIDVUFZSFEDXBEP-UHFFFAOYSA-N
MW324.42 g/mol
LogP3.11
Rot. Bonds4

About [4-[2-(4-methylphenyl)ethyl]piperidin-1-yl]-(1-oxidopyridin-1-ium-3-yl)methanone

[4-[2-(4-methylphenyl)ethyl]piperidin-1-yl]-(1-oxidopyridin-1-ium-3-yl)methanone (PubChem CID 24571460) has the molecular formula C20H24N2O2 and a molecular weight of 324.42 g/mol. Its IUPAC name is [4-[2-(4-methylphenyl)ethyl]piperidin-1-yl]-(1-oxidopyridin-1-ium-3-yl)methanone.

Molecular Properties

Compound Name[4-[2-(4-methylphenyl)ethyl]piperidin-1-yl]-(1-oxidopyridin-1-ium-3-yl)methanone
PubChem CID24571460
Molecular FormulaC20H24N2O2
Molecular Weight324.42 g/mol
Exact Mass324.18
IUPAC Name[4-[2-(4-methylphenyl)ethyl]piperidin-1-yl]-(1-oxidopyridin-1-ium-3-yl)methanone
SMILESCc1ccc(CCC2CCN(C(=O)c3ccc[n+]([O-])c3)CC2)cc1
InChIInChI=1S/C20H24N2O2/c1-16-4-6-17(7-5-16)8-9-18-10-13-21(14-11-18)20(23)19-3-2-12-22(24)15-19/h2-7,12,15,18H,8-11,13-14H2,1H3
InChIKeyIDVUFZSFEDXBEP-UHFFFAOYSA-N
XLogP3.11
TPSA47.25 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.42
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

(3,5-dinitrophenyl)-[4-[2-(4-methylphenyl)ethyl]piperidin-1-yl]methanone
CID 36608433
2-methyl-5-[4-[2-(4-methylphenyl)ethyl]piperidine-1-carbonyl]isoindole-1,3-dione
CID 46679856
[4-[4-[2-(4-methylphenyl)ethyl]piperidine-1-carbonyl]phenyl]methylurea
CID 25492389
N-[4-[4-[2-(4-methylphenyl)ethyl]piperidine-1-carbonyl]phenyl]cyclopropanecarboxamide
CID 24567090
(4-methoxy-3-pyrrolidin-1-ylsulfonylphenyl)-[4-[2-(4-methylphenyl)ethyl]piperidin-1-yl]methanone
CID 46669710
[4-[hydroxy(phenyl)methyl]piperidin-1-yl]-(1-oxidopyridin-1-ium-3-yl)methanone
CID 110883123
methyl 3-[4-[2-(4-methylphenyl)ethyl]piperidine-1-carbonyl]-5-nitrobenzoate
CID 24567040
tert-butyl 4-[2-(4-methylphenyl)ethyl]piperidine-1-carboxylate
CID 65142715
[(1R,2S)-2-methylcyclopropyl]-[4-[2-(4-methylphenyl)ethyl]piperidin-1-yl]methanone
CID 51928091
2-bromo-1-[4-[2-(4-methylphenyl)ethyl]piperidin-1-yl]propan-1-one
CID 107903147
[(1S,2S)-2-methylcyclopropyl]-[4-[2-(4-methylphenyl)ethyl]piperidin-1-yl]methanone
CID 51928092
(4-methoxy-3-morpholin-4-ylsulfonylphenyl)-[4-[2-(4-methylphenyl)ethyl]piperidin-1-yl]methanone
CID 36608437

Frequently Asked Questions

What is the IUPAC name of [4-[2-(4-methylphenyl)ethyl]piperidin-1-yl]-(1-oxidopyridin-1-ium-3-yl)methanone?
The IUPAC name of [4-[2-(4-methylphenyl)ethyl]piperidin-1-yl]-(1-oxidopyridin-1-ium-3-yl)methanone (CID 24571460) is [4-[2-(4-methylphenyl)ethyl]piperidin-1-yl]-(1-oxidopyridin-1-ium-3-yl)methanone.
What is the SMILES notation for [4-[2-(4-methylphenyl)ethyl]piperidin-1-yl]-(1-oxidopyridin-1-ium-3-yl)methanone?
The canonical SMILES for [4-[2-(4-methylphenyl)ethyl]piperidin-1-yl]-(1-oxidopyridin-1-ium-3-yl)methanone is Cc1ccc(CCC2CCN(C(=O)c3ccc[n+]([O-])c3)CC2)cc1.
What is the InChIKey of [4-[2-(4-methylphenyl)ethyl]piperidin-1-yl]-(1-oxidopyridin-1-ium-3-yl)methanone?
The InChIKey is IDVUFZSFEDXBEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O2/c1-16-4-6-17(7-5-16)8-9-18-10-13-21(14-11-18)20(23)19-3-2-12-22(24)15-19/h2-7,12,15,18H,8-11,13-14H2,1H3.
What are the key properties of [4-[2-(4-methylphenyl)ethyl]piperidin-1-yl]-(1-oxidopyridin-1-ium-3-yl)methanone?
[4-[2-(4-methylphenyl)ethyl]piperidin-1-yl]-(1-oxidopyridin-1-ium-3-yl)methanone has a molecular weight of 324.42 g/mol, XLogP of 3.11, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(4-methylphenyl)ethyl]piperidin-1-yl]-(1-oxidopyridin-1-ium-3-yl)methanone is sourced from PubChem (CID 24571460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).