2-(4-propyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)acetamide

C11H23N3O+2 — CID 20668355

IUPAC2-(4-propyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)acetamide
SMILESCCC[N+]12CC[N+](CC(N)=O)(CC1)CC2
InChIInChI=1S/C11H22N3O/c1-2-3-13-4-7-14(8-5-13,9-6-13)10-11(12)15/h2-10H2,1H3,(H-,12,15)/q+1/p+1
InChIKeyXMIHARBAILDKCF-UHFFFAOYSA-O
MW213.32 g/mol
LogP-0.46
Rot. Bonds4

About 2-(4-propyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)acetamide

2-(4-propyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)acetamide (PubChem CID 20668355) has the molecular formula C11H23N3O+2 and a molecular weight of 213.32 g/mol. Its IUPAC name is 2-(4-propyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)acetamide.

Molecular Properties

Compound Name2-(4-propyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)acetamide
PubChem CID20668355
Molecular FormulaC11H23N3O+2
Molecular Weight213.32 g/mol
Exact Mass213.18
IUPAC Name2-(4-propyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)acetamide
SMILESCCC[N+]12CC[N+](CC(N)=O)(CC1)CC2
InChIInChI=1S/C11H22N3O/c1-2-3-13-4-7-14(8-5-13,9-6-13)10-11(12)15/h2-10H2,1H3,(H-,12,15)/q+1/p+1
InChIKeyXMIHARBAILDKCF-UHFFFAOYSA-O
XLogP-0.46
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.32
LogP ≤ 5-0.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-(4-propyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(4-Aza-1-azoniabicyclo[2.2.2]octan-1-yl)propan-2-one
CID 85902786
2-(4-Aza-1-azoniabicyclo[2.2.2]octan-1-yl)acetamide;fluoroform
CID 157771460
1-(2-Amino-2-oxoethyl)-4-aza-1-azoniabicyclo[2.2.2]octane
CID 3953305
2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-N-propan-2-ylacetamide
CID 8717218
2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-N-propylacetamide
CID 8717232
2-(4-Aza-1-azoniabicyclo[2.2.2]octan-1-yl)acetamide iodide
CID 18510468
2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-N-methylacetamide
CID 18984447
2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-N-methylacetamide chloride
CID 18984479
1-(Aminocarbonylmethyl)-4-aza-1-azoniabicyclo(2.2.2)octane bromide
CID 19383076
2-(4-Butyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)acetamide
CID 20668353
2-(4-Ethyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)acetamide
CID 20668354
N-(2-aminoethyl)-2-(4-methyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)acetamide
CID 20671763

Frequently Asked Questions

What is the IUPAC name of 2-(4-propyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)acetamide?
The IUPAC name of 2-(4-propyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)acetamide (CID 20668355) is 2-(4-propyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)acetamide.
What is the SMILES notation for 2-(4-propyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)acetamide?
The canonical SMILES for 2-(4-propyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)acetamide is CCC[N+]12CC[N+](CC(N)=O)(CC1)CC2.
What is the InChIKey of 2-(4-propyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)acetamide?
The InChIKey is XMIHARBAILDKCF-UHFFFAOYSA-O. The full InChI is InChI=1S/C11H22N3O/c1-2-3-13-4-7-14(8-5-13,9-6-13)10-11(12)15/h2-10H2,1H3,(H-,12,15)/q+1/p+1.
What are the key properties of 2-(4-propyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)acetamide?
2-(4-propyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)acetamide has a molecular weight of 213.32 g/mol, XLogP of -0.46, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-propyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)acetamide is sourced from PubChem (CID 20668355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).