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

C20H27N4O4+ — CID 7474555

IUPAC1-benzyl-5-[C-methyl-N-(3-morpholin-4-ium-4-ylpropyl)carbonimidoyl]-1,3-diazinane-2,4,6-trione
SMILESC/C(=N\CCC[NH+]1CCOCC1)C1C(=O)NC(=O)N(Cc2ccccc2)C1=O
InChIInChI=1S/C20H26N4O4/c1-15(21-8-5-9-23-10-12-28-13-11-23)17-18(25)22-20(27)24(19(17)26)14-16-6-3-2-4-7-16/h2-4,6-7,17H,5,8-14H2,1H3,(H,22,25,27)/p+1/b21-15+
InChIKeyAENRRUOONPBTRS-RCCKNPSSSA-O
MW387.46 g/mol
LogP-0.35
Rot. Bonds7

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

1-benzyl-5-[C-methyl-N-(3-morpholin-4-ium-4-ylpropyl)carbonimidoyl]-1,3-diazinane-2,4,6-trione (PubChem CID 7474555) has the molecular formula C20H27N4O4+ and a molecular weight of 387.46 g/mol. Its IUPAC name is 1-benzyl-5-[C-methyl-N-(3-morpholin-4-ium-4-ylpropyl)carbonimidoyl]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name1-benzyl-5-[C-methyl-N-(3-morpholin-4-ium-4-ylpropyl)carbonimidoyl]-1,3-diazinane-2,4,6-trione
PubChem CID7474555
Molecular FormulaC20H27N4O4+
Molecular Weight387.46 g/mol
Exact Mass387.20
IUPAC Name1-benzyl-5-[C-methyl-N-(3-morpholin-4-ium-4-ylpropyl)carbonimidoyl]-1,3-diazinane-2,4,6-trione
SMILESC/C(=N\CCC[NH+]1CCOCC1)C1C(=O)NC(=O)N(Cc2ccccc2)C1=O
InChIInChI=1S/C20H26N4O4/c1-15(21-8-5-9-23-10-12-28-13-11-23)17-18(25)22-20(27)24(19(17)26)14-16-6-3-2-4-7-16/h2-4,6-7,17H,5,8-14H2,1H3,(H,22,25,27)/p+1/b21-15+
InChIKeyAENRRUOONPBTRS-RCCKNPSSSA-O
XLogP-0.35
TPSA92.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.46
LogP ≤ 5-0.35
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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Related Compounds

1-benzyl-5-[C-methyl-N-[[(2R)-oxolan-2-yl]methyl]carbonimidoyl]-1,3-diazinane-2,4,6-trione
CID 7505819
(5R)-1-butyl-5-[C-ethyl-N-(3-morpholin-4-ium-4-ylpropyl)carbonimidoyl]-1,3-diazinane-2,4,6-trione
CID 7474488
3-benzyl-5-[C-methyl-N-(3-morpholin-4-ium-4-ylpropyl)carbonimidoyl]-2,6-dioxopyrimidin-4-olate
CID 4919333
5-[C-methyl-N-(2-morpholin-4-ium-4-ylethyl)carbonimidoyl]-1,3-diazinane-2,4,6-trione
CID 7461887
5-[C-methyl-N-(2-phenylethyl)carbonimidoyl]-1-phenyl-1,3-diazinane-2,4,6-trione
CID 7461320
(5S)-1-(2-methylphenyl)-5-[C-methyl-N-(2-piperidin-1-ium-1-ylethyl)carbonimidoyl]-1,3-diazinane-2,4,6-trione
CID 7506316
1-benzyl-5-[C-ethyl-N-(furan-2-ylmethyl)carbonimidoyl]-1,3-diazinane-2,4,6-trione
CID 7461133
1-benzyl-3-(morpholin-4-ium-4-ylmethyl)imidazolidine-2,4,5-trione
CID 7911108
(5S)-1-(2-fluorophenyl)-5-(3-morpholin-4-ium-4-ylpropyliminomethyl)-1,3-diazinane-2,4,6-trione
CID 7461223
5-[C-methyl-N-(3-morpholin-4-ium-4-ylpropyl)carbonimidoyl]-2,6-dioxo-3-prop-2-enylpyrimidin-4-olate
CID 4918838
(5R)-1-butyl-5-(2-morpholin-4-ium-4-ylethyliminomethyl)-1,3-diazinane-2,4,6-trione
CID 7367744
1-benzyl-5-(ethyliminomethyl)-1,3-diazinane-2,4,6-trione
CID 7048908

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-5-[C-methyl-N-(3-morpholin-4-ium-4-ylpropyl)carbonimidoyl]-1,3-diazinane-2,4,6-trione?
The IUPAC name of 1-benzyl-5-[C-methyl-N-(3-morpholin-4-ium-4-ylpropyl)carbonimidoyl]-1,3-diazinane-2,4,6-trione (CID 7474555) is 1-benzyl-5-[C-methyl-N-(3-morpholin-4-ium-4-ylpropyl)carbonimidoyl]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 1-benzyl-5-[C-methyl-N-(3-morpholin-4-ium-4-ylpropyl)carbonimidoyl]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 1-benzyl-5-[C-methyl-N-(3-morpholin-4-ium-4-ylpropyl)carbonimidoyl]-1,3-diazinane-2,4,6-trione is C/C(=N\CCC[NH+]1CCOCC1)C1C(=O)NC(=O)N(Cc2ccccc2)C1=O.
What is the InChIKey of 1-benzyl-5-[C-methyl-N-(3-morpholin-4-ium-4-ylpropyl)carbonimidoyl]-1,3-diazinane-2,4,6-trione?
The InChIKey is AENRRUOONPBTRS-RCCKNPSSSA-O. The full InChI is InChI=1S/C20H26N4O4/c1-15(21-8-5-9-23-10-12-28-13-11-23)17-18(25)22-20(27)24(19(17)26)14-16-6-3-2-4-7-16/h2-4,6-7,17H,5,8-14H2,1H3,(H,22,25,27)/p+1/b21-15+.
What are the key properties of 1-benzyl-5-[C-methyl-N-(3-morpholin-4-ium-4-ylpropyl)carbonimidoyl]-1,3-diazinane-2,4,6-trione?
1-benzyl-5-[C-methyl-N-(3-morpholin-4-ium-4-ylpropyl)carbonimidoyl]-1,3-diazinane-2,4,6-trione has a molecular weight of 387.46 g/mol, XLogP of -0.35, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-5-[C-methyl-N-(3-morpholin-4-ium-4-ylpropyl)carbonimidoyl]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 7474555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).