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

C18H31N4O4+ — CID 7474488

IUPAC(5R)-1-butyl-5-[C-ethyl-N-(3-morpholin-4-ium-4-ylpropyl)carbonimidoyl]-1,3-diazinane-2,4,6-trione
SMILESCCCCN1C(=O)NC(=O)[C@@H](/C(CC)=N/CCC[NH+]2CCOCC2)C1=O
InChIInChI=1S/C18H30N4O4/c1-3-5-9-22-17(24)15(16(23)20-18(22)25)14(4-2)19-7-6-8-21-10-12-26-13-11-21/h15H,3-13H2,1-2H3,(H,20,23,25)/p+1/b19-14+/t15-/m1/s1
InChIKeyGBAVOWMZJCFCGQ-WBFOAEISSA-O
MW367.47 g/mol
LogP-0.36
Rot. Bonds9

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

(5R)-1-butyl-5-[C-ethyl-N-(3-morpholin-4-ium-4-ylpropyl)carbonimidoyl]-1,3-diazinane-2,4,6-trione (PubChem CID 7474488) has the molecular formula C18H31N4O4+ and a molecular weight of 367.47 g/mol. Its IUPAC name is (5R)-1-butyl-5-[C-ethyl-N-(3-morpholin-4-ium-4-ylpropyl)carbonimidoyl]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name(5R)-1-butyl-5-[C-ethyl-N-(3-morpholin-4-ium-4-ylpropyl)carbonimidoyl]-1,3-diazinane-2,4,6-trione
PubChem CID7474488
Molecular FormulaC18H31N4O4+
Molecular Weight367.47 g/mol
Exact Mass367.23
IUPAC Name(5R)-1-butyl-5-[C-ethyl-N-(3-morpholin-4-ium-4-ylpropyl)carbonimidoyl]-1,3-diazinane-2,4,6-trione
SMILESCCCCN1C(=O)NC(=O)[C@@H](/C(CC)=N/CCC[NH+]2CCOCC2)C1=O
InChIInChI=1S/C18H30N4O4/c1-3-5-9-22-17(24)15(16(23)20-18(22)25)14(4-2)19-7-6-8-21-10-12-26-13-11-21/h15H,3-13H2,1-2H3,(H,20,23,25)/p+1/b19-14+/t15-/m1/s1
InChIKeyGBAVOWMZJCFCGQ-WBFOAEISSA-O
XLogP-0.36
TPSA92.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.47
LogP ≤ 5-0.36
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 (5R)-1-butyl-5-[C-ethyl-N-(3-morpholin-4-ium-4-ylpropyl)carbonimidoyl]-1,3-diazinane-2,4,6-trione?
The IUPAC name of (5R)-1-butyl-5-[C-ethyl-N-(3-morpholin-4-ium-4-ylpropyl)carbonimidoyl]-1,3-diazinane-2,4,6-trione (CID 7474488) is (5R)-1-butyl-5-[C-ethyl-N-(3-morpholin-4-ium-4-ylpropyl)carbonimidoyl]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for (5R)-1-butyl-5-[C-ethyl-N-(3-morpholin-4-ium-4-ylpropyl)carbonimidoyl]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for (5R)-1-butyl-5-[C-ethyl-N-(3-morpholin-4-ium-4-ylpropyl)carbonimidoyl]-1,3-diazinane-2,4,6-trione is CCCCN1C(=O)NC(=O)[C@@H](/C(CC)=N/CCC[NH+]2CCOCC2)C1=O.
What is the InChIKey of (5R)-1-butyl-5-[C-ethyl-N-(3-morpholin-4-ium-4-ylpropyl)carbonimidoyl]-1,3-diazinane-2,4,6-trione?
The InChIKey is GBAVOWMZJCFCGQ-WBFOAEISSA-O. The full InChI is InChI=1S/C18H30N4O4/c1-3-5-9-22-17(24)15(16(23)20-18(22)25)14(4-2)19-7-6-8-21-10-12-26-13-11-21/h15H,3-13H2,1-2H3,(H,20,23,25)/p+1/b19-14+/t15-/m1/s1.
What are the key properties of (5R)-1-butyl-5-[C-ethyl-N-(3-morpholin-4-ium-4-ylpropyl)carbonimidoyl]-1,3-diazinane-2,4,6-trione?
(5R)-1-butyl-5-[C-ethyl-N-(3-morpholin-4-ium-4-ylpropyl)carbonimidoyl]-1,3-diazinane-2,4,6-trione has a molecular weight of 367.47 g/mol, XLogP of -0.36, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-1-butyl-5-[C-ethyl-N-(3-morpholin-4-ium-4-ylpropyl)carbonimidoyl]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 7474488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).