5-[C-ethyl-N-(2-morpholin-4-ium-4-ylethyl)carbonimidoyl]-1,3-diazinane-2,4,6-trione

C13H21N4O4+ — CID 7461715

IUPAC5-[C-ethyl-N-(2-morpholin-4-ium-4-ylethyl)carbonimidoyl]-1,3-diazinane-2,4,6-trione
SMILESCC/C(=N\CC[NH+]1CCOCC1)C1C(=O)NC(=O)NC1=O
InChIInChI=1S/C13H20N4O4/c1-2-9(10-11(18)15-13(20)16-12(10)19)14-3-4-17-5-7-21-8-6-17/h10H,2-8H2,1H3,(H2,15,16,18,19,20)/p+1/b14-9+
InChIKeyUQUZIIHHTSXAHV-NTEUORMPSA-O
MW297.33 g/mol
LogP-2.27
Rot. Bonds5

About 5-[C-ethyl-N-(2-morpholin-4-ium-4-ylethyl)carbonimidoyl]-1,3-diazinane-2,4,6-trione

5-[C-ethyl-N-(2-morpholin-4-ium-4-ylethyl)carbonimidoyl]-1,3-diazinane-2,4,6-trione (PubChem CID 7461715) has the molecular formula C13H21N4O4+ and a molecular weight of 297.33 g/mol. Its IUPAC name is 5-[C-ethyl-N-(2-morpholin-4-ium-4-ylethyl)carbonimidoyl]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-[C-ethyl-N-(2-morpholin-4-ium-4-ylethyl)carbonimidoyl]-1,3-diazinane-2,4,6-trione
PubChem CID7461715
Molecular FormulaC13H21N4O4+
Molecular Weight297.33 g/mol
Exact Mass297.16
IUPAC Name5-[C-ethyl-N-(2-morpholin-4-ium-4-ylethyl)carbonimidoyl]-1,3-diazinane-2,4,6-trione
SMILESCC/C(=N\CC[NH+]1CCOCC1)C1C(=O)NC(=O)NC1=O
InChIInChI=1S/C13H20N4O4/c1-2-9(10-11(18)15-13(20)16-12(10)19)14-3-4-17-5-7-21-8-6-17/h10H,2-8H2,1H3,(H2,15,16,18,19,20)/p+1/b14-9+
InChIKeyUQUZIIHHTSXAHV-NTEUORMPSA-O
XLogP-2.27
TPSA101.30 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.33
LogP ≤ 5-2.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

5-[C-ethyl-N-(2-morpholin-4-ium-4-ylethyl)carbonimidoyl]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione
CID 6955786
5-[C-ethyl-N-(2-morpholin-4-ylethyl)carbonimidoyl]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione
CID 6955787
1,3-Dimethyl-5-(2-morpholin-4-ium-4-ylethyliminomethyl)-1,3-diazinane-2,4,6-trione
CID 6997914
Diethyl-[2-[1-(2,4,6-trioxo-1,3-diazinan-5-yl)propylideneamino]ethyl]azanium
CID 7252758
5-[C-ethyl-N-(2-piperidin-1-ium-1-ylethyl)carbonimidoyl]-1,3-dimethyl-1,3-diazinane-2,4,6-trione
CID 7364534
5-[C-ethyl-N-(2-morpholin-4-ium-4-ylethyl)carbonimidoyl]-1,3-dimethyl-1,3-diazinane-2,4,6-trione
CID 7365883
5-[C-ethyl-N-(2-morpholin-4-ylethyl)carbonimidoyl]-1,3-dimethyl-1,3-diazinane-2,4,6-trione
CID 7365884
(5R)-1-butyl-5-(2-morpholin-4-ium-4-ylethyliminomethyl)-1,3-diazinane-2,4,6-trione
CID 7367744
(5R)-1-butyl-5-(2-morpholin-4-ylethyliminomethyl)-1,3-diazinane-2,4,6-trione
CID 7367745
5-(2-Morpholin-4-ium-4-ylethyliminomethyl)-1,3-diazinane-2,4,6-trione
CID 7367871
(5S)-1-hexyl-5-(2-morpholin-4-ium-4-ylethyliminomethyl)-1,3-diazinane-2,4,6-trione
CID 7367888
(5S)-1-hexyl-5-(2-morpholin-4-ylethyliminomethyl)-1,3-diazinane-2,4,6-trione
CID 7367889

Frequently Asked Questions

What is the IUPAC name of 5-[C-ethyl-N-(2-morpholin-4-ium-4-ylethyl)carbonimidoyl]-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-[C-ethyl-N-(2-morpholin-4-ium-4-ylethyl)carbonimidoyl]-1,3-diazinane-2,4,6-trione (CID 7461715) is 5-[C-ethyl-N-(2-morpholin-4-ium-4-ylethyl)carbonimidoyl]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-[C-ethyl-N-(2-morpholin-4-ium-4-ylethyl)carbonimidoyl]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-[C-ethyl-N-(2-morpholin-4-ium-4-ylethyl)carbonimidoyl]-1,3-diazinane-2,4,6-trione is CC/C(=N\CC[NH+]1CCOCC1)C1C(=O)NC(=O)NC1=O.
What is the InChIKey of 5-[C-ethyl-N-(2-morpholin-4-ium-4-ylethyl)carbonimidoyl]-1,3-diazinane-2,4,6-trione?
The InChIKey is UQUZIIHHTSXAHV-NTEUORMPSA-O. The full InChI is InChI=1S/C13H20N4O4/c1-2-9(10-11(18)15-13(20)16-12(10)19)14-3-4-17-5-7-21-8-6-17/h10H,2-8H2,1H3,(H2,15,16,18,19,20)/p+1/b14-9+.
What are the key properties of 5-[C-ethyl-N-(2-morpholin-4-ium-4-ylethyl)carbonimidoyl]-1,3-diazinane-2,4,6-trione?
5-[C-ethyl-N-(2-morpholin-4-ium-4-ylethyl)carbonimidoyl]-1,3-diazinane-2,4,6-trione has a molecular weight of 297.33 g/mol, XLogP of -2.27, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[C-ethyl-N-(2-morpholin-4-ium-4-ylethyl)carbonimidoyl]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 7461715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).