2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-N-[(4-methylphenyl)methyl]acetamide

C16H24N3O+ — CID 2546532

IUPAC2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-N-[(4-methylphenyl)methyl]acetamide
SMILESCc1ccc(CNC(=O)C[N+]23CCN(CC2)CC3)cc1
InChIInChI=1S/C16H23N3O/c1-14-2-4-15(5-3-14)12-17-16(20)13-19-9-6-18(7-10-19)8-11-19/h2-5H,6-13H2,1H3/p+1
InChIKeyFOHXSEDLVIFQED-UHFFFAOYSA-O
MW274.39 g/mol
LogP0.76
Rot. Bonds4

About 2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-N-[(4-methylphenyl)methyl]acetamide

2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-N-[(4-methylphenyl)methyl]acetamide (PubChem CID 2546532) has the molecular formula C16H24N3O+ and a molecular weight of 274.39 g/mol. Its IUPAC name is 2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-N-[(4-methylphenyl)methyl]acetamide.

Molecular Properties

Compound Name2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-N-[(4-methylphenyl)methyl]acetamide
PubChem CID2546532
Molecular FormulaC16H24N3O+
Molecular Weight274.39 g/mol
Exact Mass274.19
IUPAC Name2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-N-[(4-methylphenyl)methyl]acetamide
SMILESCc1ccc(CNC(=O)C[N+]23CCN(CC2)CC3)cc1
InChIInChI=1S/C16H23N3O/c1-14-2-4-15(5-3-14)12-17-16(20)13-19-9-6-18(7-10-19)8-11-19/h2-5H,6-13H2,1H3/p+1
InChIKeyFOHXSEDLVIFQED-UHFFFAOYSA-O
XLogP0.76
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.39
LogP ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-N-[(4-methylphenyl)methyl]acetamide?
The IUPAC name of 2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-N-[(4-methylphenyl)methyl]acetamide (CID 2546532) is 2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-N-[(4-methylphenyl)methyl]acetamide.
What is the SMILES notation for 2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-N-[(4-methylphenyl)methyl]acetamide?
The canonical SMILES for 2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-N-[(4-methylphenyl)methyl]acetamide is Cc1ccc(CNC(=O)C[N+]23CCN(CC2)CC3)cc1.
What is the InChIKey of 2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-N-[(4-methylphenyl)methyl]acetamide?
The InChIKey is FOHXSEDLVIFQED-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H23N3O/c1-14-2-4-15(5-3-14)12-17-16(20)13-19-9-6-18(7-10-19)8-11-19/h2-5H,6-13H2,1H3/p+1.
What are the key properties of 2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-N-[(4-methylphenyl)methyl]acetamide?
2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-N-[(4-methylphenyl)methyl]acetamide has a molecular weight of 274.39 g/mol, XLogP of 0.76, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-N-[(4-methylphenyl)methyl]acetamide is sourced from PubChem (CID 2546532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).