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

C11H22N3O+ — CID 8717232

IUPAC2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-N-propylacetamide
SMILESCCCNC(=O)C[N+]12CCN(CC1)CC2
InChIInChI=1S/C11H21N3O/c1-2-3-12-11(15)10-14-7-4-13(5-8-14)6-9-14/h2-10H2,1H3/p+1
InChIKeyGKYMVCQTOHCXSR-UHFFFAOYSA-O
MW212.32 g/mol
LogP-0.34
Rot. Bonds4

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

2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-N-propylacetamide (PubChem CID 8717232) has the molecular formula C11H22N3O+ and a molecular weight of 212.32 g/mol. Its IUPAC name is 2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-N-propylacetamide.

Molecular Properties

Compound Name2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-N-propylacetamide
PubChem CID8717232
Molecular FormulaC11H22N3O+
Molecular Weight212.32 g/mol
Exact Mass212.18
IUPAC Name2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-N-propylacetamide
SMILESCCCNC(=O)C[N+]12CCN(CC1)CC2
InChIInChI=1S/C11H21N3O/c1-2-3-12-11(15)10-14-7-4-13(5-8-14)6-9-14/h2-10H2,1H3/p+1
InChIKeyGKYMVCQTOHCXSR-UHFFFAOYSA-O
XLogP-0.34
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.32
LogP ≤ 5-0.34
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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Related Compounds

1-(2-Oxo-2-piperidin-1-ylethyl)piperazine
CID 2760439
4-[(2R,3S)-3-(3-oxopiperazin-1-yl)butan-2-yl]piperazine-2,6-dione
CID 166630060
4-[3-(3-Oxopiperazin-1-yl)butan-2-yl]piperazine-2,6-dione
CID 132047299
N-butyl-2-piperazin-1-yl-N-propylacetamide
CID 49853676
1-[3-[4-[3-(2,6-Dioxopiperazin-1-yl)propyl]piperazin-1-yl]propyl]piperazine-2,6-dione
CID 137653902
4-[2-Oxo-2-(Piperidin-1-Yl)ethyl]piperazin-1-Ium
CID 91826681
(+/-)-1,2-Di(dioxopiperazin-1-yl)propane
CID 23036702
1-(1,4-Diazoniabicyclo[2.2.2]octan-1-yl)ethanone
CID 134945932
2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-N-(2,2,2-trifluoroethyl)acetamide
CID 8717260
(2S)-2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-N-(2,2,2-trifluoroethyl)propanamide
CID 8717405
(2R)-2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-N-(2,2,2-trifluoroethyl)propanamide
CID 8717406
1-(1-Methylpiperidin-3-yl)piperazin-2-one
CID 64567242

Frequently Asked Questions

What is the IUPAC name of 2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-N-propylacetamide?
The IUPAC name of 2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-N-propylacetamide (CID 8717232) is 2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-N-propylacetamide.
What is the SMILES notation for 2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-N-propylacetamide?
The canonical SMILES for 2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-N-propylacetamide is CCCNC(=O)C[N+]12CCN(CC1)CC2.
What is the InChIKey of 2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-N-propylacetamide?
The InChIKey is GKYMVCQTOHCXSR-UHFFFAOYSA-O. The full InChI is InChI=1S/C11H21N3O/c1-2-3-12-11(15)10-14-7-4-13(5-8-14)6-9-14/h2-10H2,1H3/p+1.
What are the key properties of 2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-N-propylacetamide?
2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-N-propylacetamide has a molecular weight of 212.32 g/mol, XLogP of -0.34, 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-propylacetamide is sourced from PubChem (CID 8717232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).