[[(1-cyano-2-ethoxy-2-oxoethyl)amino]oxy-morpholin-4-ylmethylidene]-dimethylazanium

C12H21N4O4+ — CID 175008670

IUPAC[[(1-cyano-2-ethoxy-2-oxoethyl)amino]oxy-morpholin-4-ylmethylidene]-dimethylazanium
SMILESCCOC(=O)C(C#N)NOC(N1CCOCC1)=[N+](C)C
InChIInChI=1S/C12H21N4O4/c1-4-19-11(17)10(9-13)14-20-12(15(2)3)16-5-7-18-8-6-16/h10,14H,4-8H2,1-3H3/q+1
InChIKeyYFNBECNCQZWHRJ-UHFFFAOYSA-N
MW285.32 g/mol
LogP-1.08
Rot. Bonds4

About [[(1-cyano-2-ethoxy-2-oxoethyl)amino]oxy-morpholin-4-ylmethylidene]-dimethylazanium

[[(1-cyano-2-ethoxy-2-oxoethyl)amino]oxy-morpholin-4-ylmethylidene]-dimethylazanium (PubChem CID 175008670) has the molecular formula C12H21N4O4+ and a molecular weight of 285.32 g/mol. Its IUPAC name is [[(1-cyano-2-ethoxy-2-oxoethyl)amino]oxy-morpholin-4-ylmethylidene]-dimethylazanium.

Molecular Properties

Compound Name[[(1-cyano-2-ethoxy-2-oxoethyl)amino]oxy-morpholin-4-ylmethylidene]-dimethylazanium
PubChem CID175008670
Molecular FormulaC12H21N4O4+
Molecular Weight285.32 g/mol
Exact Mass285.16
IUPAC Name[[(1-cyano-2-ethoxy-2-oxoethyl)amino]oxy-morpholin-4-ylmethylidene]-dimethylazanium
SMILESCCOC(=O)C(C#N)NOC(N1CCOCC1)=[N+](C)C
InChIInChI=1S/C12H21N4O4/c1-4-19-11(17)10(9-13)14-20-12(15(2)3)16-5-7-18-8-6-16/h10,14H,4-8H2,1-3H3/q+1
InChIKeyYFNBECNCQZWHRJ-UHFFFAOYSA-N
XLogP-1.08
TPSA86.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.32
LogP ≤ 5-1.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze [[(1-cyano-2-ethoxy-2-oxoethyl)amino]oxy-morpholin-4-ylmethylidene]-dimethylazanium with MolForge

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Related Compounds

diethyl 2-(morpholine-4-carbonylamino)propanedioate
CID 79151888
[(2S)-1-ethoxy-1-oxopropan-2-yl] morpholine-4-carboxylate
CID 90246484
ethyl 2-[(2-morpholin-4-yl-2-oxoethyl)amino]propanoate
CID 54959986
ethyl 1,4-oxazepane-4-carboxylate
CID 62066456
ethyl 3-morpholin-4-yl-3-sulfanylidenepropanoate
CID 131855286
ethyl 4-morpholin-4-yl-2,4-dioxobutanoate
CID 86682312
ethyl (2S)-2-amino-3-morpholin-4-ylpropanoate
CID 70159679
[(2S)-1-ethoxy-1-oxopropan-2-yl] morpholine-4-carboxylate;ethyl (2S)-2-hydroxypropanoate
CID 159999585
ethyl 2,4-dimethyl-3-morpholin-4-ylpentanoate
CID 5125434
butane;N-methylmorpholine-4-carboxamide;propane
CID 143336598
2-methyl-4-morpholin-4-yl-4-oxobutanenitrile
CID 82111559
3-morpholin-4-ylhex-2-enenitrile
CID 90834629

Frequently Asked Questions

What is the IUPAC name of [[(1-cyano-2-ethoxy-2-oxoethyl)amino]oxy-morpholin-4-ylmethylidene]-dimethylazanium?
The IUPAC name of [[(1-cyano-2-ethoxy-2-oxoethyl)amino]oxy-morpholin-4-ylmethylidene]-dimethylazanium (CID 175008670) is [[(1-cyano-2-ethoxy-2-oxoethyl)amino]oxy-morpholin-4-ylmethylidene]-dimethylazanium.
What is the SMILES notation for [[(1-cyano-2-ethoxy-2-oxoethyl)amino]oxy-morpholin-4-ylmethylidene]-dimethylazanium?
The canonical SMILES for [[(1-cyano-2-ethoxy-2-oxoethyl)amino]oxy-morpholin-4-ylmethylidene]-dimethylazanium is CCOC(=O)C(C#N)NOC(N1CCOCC1)=[N+](C)C.
What is the InChIKey of [[(1-cyano-2-ethoxy-2-oxoethyl)amino]oxy-morpholin-4-ylmethylidene]-dimethylazanium?
The InChIKey is YFNBECNCQZWHRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N4O4/c1-4-19-11(17)10(9-13)14-20-12(15(2)3)16-5-7-18-8-6-16/h10,14H,4-8H2,1-3H3/q+1.
What are the key properties of [[(1-cyano-2-ethoxy-2-oxoethyl)amino]oxy-morpholin-4-ylmethylidene]-dimethylazanium?
[[(1-cyano-2-ethoxy-2-oxoethyl)amino]oxy-morpholin-4-ylmethylidene]-dimethylazanium has a molecular weight of 285.32 g/mol, XLogP of -1.08, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [[(1-cyano-2-ethoxy-2-oxoethyl)amino]oxy-morpholin-4-ylmethylidene]-dimethylazanium is sourced from PubChem (CID 175008670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).