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

C20H33N4O4+ — CID 7461465

IUPAC1-cyclohexyl-5-[C-ethyl-N-(3-morpholin-4-ium-4-ylpropyl)carbonimidoyl]-1,3-diazinane-2,4,6-trione
SMILESCC/C(=N\CCC[NH+]1CCOCC1)C1C(=O)NC(=O)N(C2CCCCC2)C1=O
InChIInChI=1S/C20H32N4O4/c1-2-16(21-9-6-10-23-11-13-28-14-12-23)17-18(25)22-20(27)24(19(17)26)15-7-4-3-5-8-15/h15,17H,2-14H2,1H3,(H,22,25,27)/p+1/b21-16+
InChIKeyCTRWTRLFKGAROA-LTGZKZEYSA-O
MW393.51 g/mol
LogP0.17
Rot. Bonds7

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

1-cyclohexyl-5-[C-ethyl-N-(3-morpholin-4-ium-4-ylpropyl)carbonimidoyl]-1,3-diazinane-2,4,6-trione (PubChem CID 7461465) has the molecular formula C20H33N4O4+ and a molecular weight of 393.51 g/mol. Its IUPAC name is 1-cyclohexyl-5-[C-ethyl-N-(3-morpholin-4-ium-4-ylpropyl)carbonimidoyl]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name1-cyclohexyl-5-[C-ethyl-N-(3-morpholin-4-ium-4-ylpropyl)carbonimidoyl]-1,3-diazinane-2,4,6-trione
PubChem CID7461465
Molecular FormulaC20H33N4O4+
Molecular Weight393.51 g/mol
Exact Mass393.25
IUPAC Name1-cyclohexyl-5-[C-ethyl-N-(3-morpholin-4-ium-4-ylpropyl)carbonimidoyl]-1,3-diazinane-2,4,6-trione
SMILESCC/C(=N\CCC[NH+]1CCOCC1)C1C(=O)NC(=O)N(C2CCCCC2)C1=O
InChIInChI=1S/C20H32N4O4/c1-2-16(21-9-6-10-23-11-13-28-14-12-23)17-18(25)22-20(27)24(19(17)26)15-7-4-3-5-8-15/h15,17H,2-14H2,1H3,(H,22,25,27)/p+1/b21-16+
InChIKeyCTRWTRLFKGAROA-LTGZKZEYSA-O
XLogP0.17
TPSA92.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.51
LogP ≤ 50.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-5-[C-ethyl-N-(3-morpholin-4-ium-4-ylpropyl)carbonimidoyl]-1,3-diazinane-2,4,6-trione?
The IUPAC name of 1-cyclohexyl-5-[C-ethyl-N-(3-morpholin-4-ium-4-ylpropyl)carbonimidoyl]-1,3-diazinane-2,4,6-trione (CID 7461465) is 1-cyclohexyl-5-[C-ethyl-N-(3-morpholin-4-ium-4-ylpropyl)carbonimidoyl]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 1-cyclohexyl-5-[C-ethyl-N-(3-morpholin-4-ium-4-ylpropyl)carbonimidoyl]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 1-cyclohexyl-5-[C-ethyl-N-(3-morpholin-4-ium-4-ylpropyl)carbonimidoyl]-1,3-diazinane-2,4,6-trione is CC/C(=N\CCC[NH+]1CCOCC1)C1C(=O)NC(=O)N(C2CCCCC2)C1=O.
What is the InChIKey of 1-cyclohexyl-5-[C-ethyl-N-(3-morpholin-4-ium-4-ylpropyl)carbonimidoyl]-1,3-diazinane-2,4,6-trione?
The InChIKey is CTRWTRLFKGAROA-LTGZKZEYSA-O. The full InChI is InChI=1S/C20H32N4O4/c1-2-16(21-9-6-10-23-11-13-28-14-12-23)17-18(25)22-20(27)24(19(17)26)15-7-4-3-5-8-15/h15,17H,2-14H2,1H3,(H,22,25,27)/p+1/b21-16+.
What are the key properties of 1-cyclohexyl-5-[C-ethyl-N-(3-morpholin-4-ium-4-ylpropyl)carbonimidoyl]-1,3-diazinane-2,4,6-trione?
1-cyclohexyl-5-[C-ethyl-N-(3-morpholin-4-ium-4-ylpropyl)carbonimidoyl]-1,3-diazinane-2,4,6-trione has a molecular weight of 393.51 g/mol, XLogP of 0.17, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-5-[C-ethyl-N-(3-morpholin-4-ium-4-ylpropyl)carbonimidoyl]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 7461465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).