2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-N-pyridin-2-ylacetamide

C13H19N4O+ — CID 21340598

IUPAC2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-N-pyridin-2-ylacetamide
SMILESO=C(C[N+]12CCN(CC1)CC2)Nc1ccccn1
InChIInChI=1S/C13H18N4O/c18-13(15-12-3-1-2-4-14-12)11-17-8-5-16(6-9-17)7-10-17/h1-4H,5-11H2/p+1
InChIKeyWUTZSXQHDMWILE-UHFFFAOYSA-O
MW247.32 g/mol
LogP0.17
Rot. Bonds3

About 2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-N-pyridin-2-ylacetamide

2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-N-pyridin-2-ylacetamide (PubChem CID 21340598) has the molecular formula C13H19N4O+ and a molecular weight of 247.32 g/mol. Its IUPAC name is 2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-N-pyridin-2-ylacetamide.

Molecular Properties

Compound Name2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-N-pyridin-2-ylacetamide
PubChem CID21340598
Molecular FormulaC13H19N4O+
Molecular Weight247.32 g/mol
Exact Mass247.16
IUPAC Name2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-N-pyridin-2-ylacetamide
SMILESO=C(C[N+]12CCN(CC1)CC2)Nc1ccccn1
InChIInChI=1S/C13H18N4O/c18-13(15-12-3-1-2-4-14-12)11-17-8-5-16(6-9-17)7-10-17/h1-4H,5-11H2/p+1
InChIKeyWUTZSXQHDMWILE-UHFFFAOYSA-O
XLogP0.17
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.32
LogP ≤ 50.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N,N'-dipyridin-2-ylbutanediamide
CID 3684644
2-piperidin-1-yl-N-pyridin-2-ylacetamide
CID 12780526
4-[2-oxo-2-(pyridin-2-ylamino)ethyl]-N-pyridin-2-ylpiperazine-1-carboxamide
CID 166410262
N-pyridin-2-yl-3-pyrrolidin-1-ylpropanamide
CID 110688245
2-methylsulfanyl-N-pyridin-2-ylacetamide
CID 130725350
2-[4-(2-methylphenyl)piperazin-1-yl]-N-pyridin-2-ylacetamide
CID 23290943
N-pyridin-2-yl-2-pyridin-2-ylsulfanylacetamide
CID 687330
2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-N-pyridin-2-ylacetamide
CID 70254311
1-[2-oxo-2-(pyridin-2-ylamino)ethyl]piperidine-4-carboxamide
CID 2917692
4-acetyl-N-pyridin-2-ylpiperazine-1-carboxamide
CID 47267011
N-pyridin-2-yl-2-(trifluoromethylsulfanyl)acetamide
CID 2319940
molecular hydrogen;N-pyridin-2-ylbutanamide
CID 142960531

Frequently Asked Questions

What is the IUPAC name of 2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-N-pyridin-2-ylacetamide?
The IUPAC name of 2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-N-pyridin-2-ylacetamide (CID 21340598) is 2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-N-pyridin-2-ylacetamide.
What is the SMILES notation for 2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-N-pyridin-2-ylacetamide?
The canonical SMILES for 2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-N-pyridin-2-ylacetamide is O=C(C[N+]12CCN(CC1)CC2)Nc1ccccn1.
What is the InChIKey of 2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-N-pyridin-2-ylacetamide?
The InChIKey is WUTZSXQHDMWILE-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H18N4O/c18-13(15-12-3-1-2-4-14-12)11-17-8-5-16(6-9-17)7-10-17/h1-4H,5-11H2/p+1.
What are the key properties of 2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-N-pyridin-2-ylacetamide?
2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-N-pyridin-2-ylacetamide has a molecular weight of 247.32 g/mol, XLogP of 0.17, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-N-pyridin-2-ylacetamide is sourced from PubChem (CID 21340598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).