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

C11H22N3O+ — CID 8717218

IUPAC2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-N-propan-2-ylacetamide
SMILESCC(C)NC(=O)C[N+]12CCN(CC1)CC2
InChIInChI=1S/C11H21N3O/c1-10(2)12-11(15)9-14-6-3-13(4-7-14)5-8-14/h10H,3-9H2,1-2H3/p+1
InChIKeyANXPBCLPWKWWCU-UHFFFAOYSA-O
MW212.32 g/mol
LogP-0.34
Rot. Bonds3

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

2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-N-propan-2-ylacetamide (PubChem CID 8717218) 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-propan-2-ylacetamide.

Molecular Properties

Compound Name2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-N-propan-2-ylacetamide
PubChem CID8717218
Molecular FormulaC11H22N3O+
Molecular Weight212.32 g/mol
Exact Mass212.18
IUPAC Name2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-N-propan-2-ylacetamide
SMILESCC(C)NC(=O)C[N+]12CCN(CC1)CC2
InChIInChI=1S/C11H21N3O/c1-10(2)12-11(15)9-14-6-3-13(4-7-14)5-8-14/h10H,3-9H2,1-2H3/p+1
InChIKeyANXPBCLPWKWWCU-UHFFFAOYSA-O
XLogP-0.34
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
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

N-isopropyl-1-piperazineacetamide
CID 100826
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
4-[1-(3-Oxopiperazin-1-yl)butan-2-yl]piperazine-2,6-dione
CID 166631267
1-(2-Methylpiperidin-1-yl)-2-(piperazin-1-yl)ethan-1-one
CID 16769652
N-(butan-2-yl)-2-(piperazin-1-yl)acetamide
CID 13289375
(+/-)-1,2-Di(dioxopiperazin-1-yl)propane
CID 23036702
1-{2,5-Diazabicyclo[2.2.2]octan-2-yl}ethan-1-one
CID 57910953
1-[1-(3-Amino-5-fluoropiperidin-4-yl)piperidin-4-yl]-4-methylpiperazin-2-one
CID 129133373
1-[1-[(5S)-3-amino-5-fluoropiperidin-4-yl]piperidin-4-yl]-4-methylpiperazin-2-one
CID 138645801
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

Frequently Asked Questions

What is the IUPAC name of 2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-N-propan-2-ylacetamide?
The IUPAC name of 2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-N-propan-2-ylacetamide (CID 8717218) is 2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-N-propan-2-ylacetamide.
What is the SMILES notation for 2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-N-propan-2-ylacetamide?
The canonical SMILES for 2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-N-propan-2-ylacetamide is CC(C)NC(=O)C[N+]12CCN(CC1)CC2.
What is the InChIKey of 2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-N-propan-2-ylacetamide?
The InChIKey is ANXPBCLPWKWWCU-UHFFFAOYSA-O. The full InChI is InChI=1S/C11H21N3O/c1-10(2)12-11(15)9-14-6-3-13(4-7-14)5-8-14/h10H,3-9H2,1-2H3/p+1.
What are the key properties of 2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-N-propan-2-ylacetamide?
2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-N-propan-2-ylacetamide has a molecular weight of 212.32 g/mol, XLogP of -0.34, 3 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-propan-2-ylacetamide is sourced from PubChem (CID 8717218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).