[3-[benzyl(methyl)amino]piperidin-1-yl]-(1-oxidopyridin-1-ium-4-yl)methanone

C19H23N3O2 — CID 45204558

IUPAC[3-[benzyl(methyl)amino]piperidin-1-yl]-(1-oxidopyridin-1-ium-4-yl)methanone
SMILESCN(Cc1ccccc1)C1CCCN(C(=O)c2cc[n+]([O-])cc2)C1
InChIInChI=1S/C19H23N3O2/c1-20(14-16-6-3-2-4-7-16)18-8-5-11-21(15-18)19(23)17-9-12-22(24)13-10-17/h2-4,6-7,9-10,12-13,18H,5,8,11,14-15H2,1H3
InChIKeyXFWCUCVFHHRGCO-UHFFFAOYSA-N
MW325.41 g/mol
LogP2.06
Rot. Bonds4

About [3-[benzyl(methyl)amino]piperidin-1-yl]-(1-oxidopyridin-1-ium-4-yl)methanone

[3-[benzyl(methyl)amino]piperidin-1-yl]-(1-oxidopyridin-1-ium-4-yl)methanone (PubChem CID 45204558) has the molecular formula C19H23N3O2 and a molecular weight of 325.41 g/mol. Its IUPAC name is [3-[benzyl(methyl)amino]piperidin-1-yl]-(1-oxidopyridin-1-ium-4-yl)methanone.

Molecular Properties

Compound Name[3-[benzyl(methyl)amino]piperidin-1-yl]-(1-oxidopyridin-1-ium-4-yl)methanone
PubChem CID45204558
Molecular FormulaC19H23N3O2
Molecular Weight325.41 g/mol
Exact Mass325.18
IUPAC Name[3-[benzyl(methyl)amino]piperidin-1-yl]-(1-oxidopyridin-1-ium-4-yl)methanone
SMILESCN(Cc1ccccc1)C1CCCN(C(=O)c2cc[n+]([O-])cc2)C1
InChIInChI=1S/C19H23N3O2/c1-20(14-16-6-3-2-4-7-16)18-8-5-11-21(15-18)19(23)17-9-12-22(24)13-10-17/h2-4,6-7,9-10,12-13,18H,5,8,11,14-15H2,1H3
InChIKeyXFWCUCVFHHRGCO-UHFFFAOYSA-N
XLogP2.06
TPSA50.49 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.41
LogP ≤ 52.06
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

[(3R)-3-[methyl(2-phenylethyl)amino]piperidin-1-yl]-(1-oxidopyridin-1-ium-3-yl)methanone
CID 25455767
2-amino-1-[(3R)-3-[benzyl(methyl)amino]piperidin-1-yl]ethanone
CID 66567107
1-[(3R)-3-[benzyl(methyl)amino]piperidin-1-yl]but-2-yn-1-one
CID 42508292
[3-[benzyl(methyl)amino]piperidin-1-yl]-(1-benzylpyrazol-4-yl)methanone
CID 45220798
[3-[benzyl(methyl)amino]piperidin-1-yl]-(4-methylthiadiazol-5-yl)methanone
CID 45206682
[(3R)-3-[benzyl(methyl)amino]piperidin-1-yl]-(3-fluoro-4-methoxyphenyl)methanone
CID 25455997
[(3S)-3-[benzyl(methyl)amino]piperidin-1-yl]-[2-(1,2,4-triazol-4-yl)-4-pyridinyl]methanone
CID 95715751
[3-[benzyl(methyl)amino]piperidin-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone
CID 45245379
1-[(3R)-3-[benzyl(methyl)amino]piperidin-1-yl]-2-propan-2-ylsulfanylethanone
CID 95716799
5-[3-[benzyl(methyl)amino]piperidine-1-carbonyl]-4,6-dimethylpyran-2-one
CID 45217908
[(3S)-3-[benzyl(methyl)amino]piperidin-1-yl]-(2,6-dimethoxy-3-pyridinyl)methanone
CID 25459630
2-(1,3-benzodioxol-5-yl)-1-[(3S)-3-[benzyl(methyl)amino]piperidin-1-yl]ethanone
CID 42300271

Frequently Asked Questions

What is the IUPAC name of [3-[benzyl(methyl)amino]piperidin-1-yl]-(1-oxidopyridin-1-ium-4-yl)methanone?
The IUPAC name of [3-[benzyl(methyl)amino]piperidin-1-yl]-(1-oxidopyridin-1-ium-4-yl)methanone (CID 45204558) is [3-[benzyl(methyl)amino]piperidin-1-yl]-(1-oxidopyridin-1-ium-4-yl)methanone.
What is the SMILES notation for [3-[benzyl(methyl)amino]piperidin-1-yl]-(1-oxidopyridin-1-ium-4-yl)methanone?
The canonical SMILES for [3-[benzyl(methyl)amino]piperidin-1-yl]-(1-oxidopyridin-1-ium-4-yl)methanone is CN(Cc1ccccc1)C1CCCN(C(=O)c2cc[n+]([O-])cc2)C1.
What is the InChIKey of [3-[benzyl(methyl)amino]piperidin-1-yl]-(1-oxidopyridin-1-ium-4-yl)methanone?
The InChIKey is XFWCUCVFHHRGCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O2/c1-20(14-16-6-3-2-4-7-16)18-8-5-11-21(15-18)19(23)17-9-12-22(24)13-10-17/h2-4,6-7,9-10,12-13,18H,5,8,11,14-15H2,1H3.
What are the key properties of [3-[benzyl(methyl)amino]piperidin-1-yl]-(1-oxidopyridin-1-ium-4-yl)methanone?
[3-[benzyl(methyl)amino]piperidin-1-yl]-(1-oxidopyridin-1-ium-4-yl)methanone has a molecular weight of 325.41 g/mol, XLogP of 2.06, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[benzyl(methyl)amino]piperidin-1-yl]-(1-oxidopyridin-1-ium-4-yl)methanone is sourced from PubChem (CID 45204558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).