N-(2-methoxyethyl)-2-[4-[2-(2-methoxyethylamino)-2-oxoethyl]-1,4-diazoniabicyclo[2.2.2]octan-1-yl]acetamide

C16H32N4O4+2 — CID 2394975

IUPACN-(2-methoxyethyl)-2-[4-[2-(2-methoxyethylamino)-2-oxoethyl]-1,4-diazoniabicyclo[2.2.2]octan-1-yl]acetamide
SMILESCOCCNC(=O)C[N+]12CC[N+](CC(=O)NCCOC)(CC1)CC2
InChIInChI=1S/C16H30N4O4/c1-23-11-3-17-15(21)13-19-5-8-20(9-6-19,10-7-19)14-16(22)18-4-12-24-2/h3-14H2,1-2H3/p+2
InChIKeyVPLRITJVNPOEJX-UHFFFAOYSA-P
MW344.46 g/mol
LogP-1.83
Rot. Bonds10

About N-(2-methoxyethyl)-2-[4-[2-(2-methoxyethylamino)-2-oxoethyl]-1,4-diazoniabicyclo[2.2.2]octan-1-yl]acetamide

N-(2-methoxyethyl)-2-[4-[2-(2-methoxyethylamino)-2-oxoethyl]-1,4-diazoniabicyclo[2.2.2]octan-1-yl]acetamide (PubChem CID 2394975) has the molecular formula C16H32N4O4+2 and a molecular weight of 344.46 g/mol. Its IUPAC name is N-(2-methoxyethyl)-2-[4-[2-(2-methoxyethylamino)-2-oxoethyl]-1,4-diazoniabicyclo[2.2.2]octan-1-yl]acetamide.

Molecular Properties

Compound NameN-(2-methoxyethyl)-2-[4-[2-(2-methoxyethylamino)-2-oxoethyl]-1,4-diazoniabicyclo[2.2.2]octan-1-yl]acetamide
PubChem CID2394975
Molecular FormulaC16H32N4O4+2
Molecular Weight344.46 g/mol
Exact Mass344.24
IUPAC NameN-(2-methoxyethyl)-2-[4-[2-(2-methoxyethylamino)-2-oxoethyl]-1,4-diazoniabicyclo[2.2.2]octan-1-yl]acetamide
SMILESCOCCNC(=O)C[N+]12CC[N+](CC(=O)NCCOC)(CC1)CC2
InChIInChI=1S/C16H30N4O4/c1-23-11-3-17-15(21)13-19-5-8-20(9-6-19,10-7-19)14-16(22)18-4-12-24-2/h3-14H2,1-2H3/p+2
InChIKeyVPLRITJVNPOEJX-UHFFFAOYSA-P
XLogP-1.83
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.46
LogP ≤ 5-1.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N,N'-1,2-ethanediylbis[2-(4-morpholinyl)acetamide]
CID 2922084
1,4-Bis(morpholinoacetyl)piperazine
CID 265941
Piperidinium, 1,1'-(1,4-piperazinediylbis(carbonylmethylene))bis(1-methyl-, diiodide
CID 121261
N,N'-bis[2-(morpholin-4-yl)ethyl]ethanediamide
CID 3136337
Oxalic acid, diamide N,N'-bis(N-(3-morpholinyl)propyl)-
CID 6421827
N-(2-morpholin-4-ylethyl)-2-[4,7,10-tris[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetamide
CID 12997587
2-(4-Methylmorpholin-4-ium-4-yl)-1-[4-[2-(4-methylmorpholin-4-ium-4-yl)acetyl]piperazin-1-yl]ethanone
CID 121262
4,4'-Trimethylenebis(iminocarbonylmethylene)bis(4-methylmorpholinium) diiodide
CID 154584734
2-(3,5-dimethylmorpholin-4-yl)-N-[3-[4-[3-[[2-(3,5-dimethylmorpholin-4-yl)acetyl]amino]propyl]piperazin-1-yl]propyl]acetamide
CID 267453
2-(2,6-dimethylmorpholin-4-yl)-N-[2-[[2-(2,6-dimethylmorpholin-4-yl)acetyl]amino]ethyl]acetamide
CID 16270015
N-[2-[4-[2-[2-[4-(2-acetamidoethyl)piperazin-1-yl]-2-oxoethoxy]acetyl]piperazin-1-yl]ethyl]acetamide
CID 129127303
2-[4-[4-(3-piperazin-1-ylpropyl)morpholin-2-yl]piperazin-1-yl]-N-propan-2-ylacetamide
CID 134482346

Frequently Asked Questions

What is the IUPAC name of N-(2-methoxyethyl)-2-[4-[2-(2-methoxyethylamino)-2-oxoethyl]-1,4-diazoniabicyclo[2.2.2]octan-1-yl]acetamide?
The IUPAC name of N-(2-methoxyethyl)-2-[4-[2-(2-methoxyethylamino)-2-oxoethyl]-1,4-diazoniabicyclo[2.2.2]octan-1-yl]acetamide (CID 2394975) is N-(2-methoxyethyl)-2-[4-[2-(2-methoxyethylamino)-2-oxoethyl]-1,4-diazoniabicyclo[2.2.2]octan-1-yl]acetamide.
What is the SMILES notation for N-(2-methoxyethyl)-2-[4-[2-(2-methoxyethylamino)-2-oxoethyl]-1,4-diazoniabicyclo[2.2.2]octan-1-yl]acetamide?
The canonical SMILES for N-(2-methoxyethyl)-2-[4-[2-(2-methoxyethylamino)-2-oxoethyl]-1,4-diazoniabicyclo[2.2.2]octan-1-yl]acetamide is COCCNC(=O)C[N+]12CC[N+](CC(=O)NCCOC)(CC1)CC2.
What is the InChIKey of N-(2-methoxyethyl)-2-[4-[2-(2-methoxyethylamino)-2-oxoethyl]-1,4-diazoniabicyclo[2.2.2]octan-1-yl]acetamide?
The InChIKey is VPLRITJVNPOEJX-UHFFFAOYSA-P. The full InChI is InChI=1S/C16H30N4O4/c1-23-11-3-17-15(21)13-19-5-8-20(9-6-19,10-7-19)14-16(22)18-4-12-24-2/h3-14H2,1-2H3/p+2.
What are the key properties of N-(2-methoxyethyl)-2-[4-[2-(2-methoxyethylamino)-2-oxoethyl]-1,4-diazoniabicyclo[2.2.2]octan-1-yl]acetamide?
N-(2-methoxyethyl)-2-[4-[2-(2-methoxyethylamino)-2-oxoethyl]-1,4-diazoniabicyclo[2.2.2]octan-1-yl]acetamide has a molecular weight of 344.46 g/mol, XLogP of -1.83, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxyethyl)-2-[4-[2-(2-methoxyethylamino)-2-oxoethyl]-1,4-diazoniabicyclo[2.2.2]octan-1-yl]acetamide is sourced from PubChem (CID 2394975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).