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

C10H21N4O+ — CID 21340761

IUPACN-(2-aminoethyl)-2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)acetamide
SMILESNCCNC(=O)C[N+]12CCN(CC1)CC2
InChIInChI=1S/C10H20N4O/c11-1-2-12-10(15)9-14-6-3-13(4-7-14)5-8-14/h1-9,11H2/p+1
InChIKeyBMPVHUYDHXRYEG-UHFFFAOYSA-O
MW213.30 g/mol
LogP-1.79
Rot. Bonds4

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

N-(2-aminoethyl)-2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)acetamide (PubChem CID 21340761) has the molecular formula C10H21N4O+ and a molecular weight of 213.30 g/mol. Its IUPAC name is N-(2-aminoethyl)-2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)acetamide.

Molecular Properties

Compound NameN-(2-aminoethyl)-2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)acetamide
PubChem CID21340761
Molecular FormulaC10H21N4O+
Molecular Weight213.30 g/mol
Exact Mass213.17
IUPAC NameN-(2-aminoethyl)-2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)acetamide
SMILESNCCNC(=O)C[N+]12CCN(CC1)CC2
InChIInChI=1S/C10H20N4O/c11-1-2-12-10(15)9-14-6-3-13(4-7-14)5-8-14/h1-9,11H2/p+1
InChIKeyBMPVHUYDHXRYEG-UHFFFAOYSA-O
XLogP-1.79
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.30
LogP ≤ 5-1.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[3-[4-[3-(2,6-Dioxopiperazin-1-yl)propyl]piperazin-1-yl]propyl]piperazine-2,6-dione
CID 137653902
Piperazinyldiketone
CID 13750373
1,4,7,10-Tetraazabicyclo[8.2.2]tetradecane-11,12-dione
CID 10799267
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
2-Piperazin-1-yl-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethanone
CID 61259440
1-Piperazin-1-yl-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethanone
CID 62967007
2-[4-[2-oxo-2-(propan-2-ylamino)ethyl]-1,4-diazoniabicyclo[2.2.2]octan-1-yl]-N-propan-2-ylacetamide
CID 2394974
N-[2-(dimethylamino)ethyl]-N-methyl-2-piperazin-1-ylacetamide
CID 63694521
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

Frequently Asked Questions

What is the IUPAC name of N-(2-aminoethyl)-2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)acetamide?
The IUPAC name of N-(2-aminoethyl)-2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)acetamide (CID 21340761) is N-(2-aminoethyl)-2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)acetamide.
What is the SMILES notation for N-(2-aminoethyl)-2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)acetamide?
The canonical SMILES for N-(2-aminoethyl)-2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)acetamide is NCCNC(=O)C[N+]12CCN(CC1)CC2.
What is the InChIKey of N-(2-aminoethyl)-2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)acetamide?
The InChIKey is BMPVHUYDHXRYEG-UHFFFAOYSA-O. The full InChI is InChI=1S/C10H20N4O/c11-1-2-12-10(15)9-14-6-3-13(4-7-14)5-8-14/h1-9,11H2/p+1.
What are the key properties of N-(2-aminoethyl)-2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)acetamide?
N-(2-aminoethyl)-2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)acetamide has a molecular weight of 213.30 g/mol, XLogP of -1.79, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminoethyl)-2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)acetamide is sourced from PubChem (CID 21340761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).