5-[C-ethyl-N-(3-hydroxypropyl)carbonimidoyl]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione

C13H19N3O4 — CID 7461731

IUPAC5-[C-ethyl-N-(3-hydroxypropyl)carbonimidoyl]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione
SMILESC=CCN1C(=O)NC(=O)C(/C(CC)=N/CCCO)C1=O
InChIInChI=1S/C13H19N3O4/c1-3-7-16-12(19)10(11(18)15-13(16)20)9(4-2)14-6-5-8-17/h3,10,17H,1,4-8H2,2H3,(H,15,18,20)/b14-9+
InChIKeyFZYBQMDZOFUCNW-NTEUORMPSA-N
MW281.31 g/mol
LogP0.10
Rot. Bonds7

About 5-[C-ethyl-N-(3-hydroxypropyl)carbonimidoyl]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione

5-[C-ethyl-N-(3-hydroxypropyl)carbonimidoyl]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione (PubChem CID 7461731) has the molecular formula C13H19N3O4 and a molecular weight of 281.31 g/mol. Its IUPAC name is 5-[C-ethyl-N-(3-hydroxypropyl)carbonimidoyl]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-[C-ethyl-N-(3-hydroxypropyl)carbonimidoyl]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione
PubChem CID7461731
Molecular FormulaC13H19N3O4
Molecular Weight281.31 g/mol
Exact Mass281.14
IUPAC Name5-[C-ethyl-N-(3-hydroxypropyl)carbonimidoyl]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione
SMILESC=CCN1C(=O)NC(=O)C(/C(CC)=N/CCCO)C1=O
InChIInChI=1S/C13H19N3O4/c1-3-7-16-12(19)10(11(18)15-13(16)20)9(4-2)14-6-5-8-17/h3,10,17H,1,4-8H2,2H3,(H,15,18,20)/b14-9+
InChIKeyFZYBQMDZOFUCNW-NTEUORMPSA-N
XLogP0.10
TPSA99.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 50.10
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

5-[C-ethyl-N-(3-hydroxypropyl)carbonimidoyl]-1,3-dimethyl-1,3-diazinane-2,4,6-trione
CID 7460784
5-[C-ethyl-N-(2-hydroxyethyl)carbonimidoyl]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione
CID 7460989
5-[N-(2-hydroxyethyl)-C-methylcarbonimidoyl]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione
CID 7461005
5-[C-ethyl-N-(3-hydroxypropyl)carbonimidoyl]-1,3-diazinane-2,4,6-trione
CID 7461419
5-[N-(3-hydroxypropyl)-C-methylcarbonimidoyl]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione
CID 7461487
1-cyclohexyl-5-[C-ethyl-N-(3-hydroxypropyl)carbonimidoyl]-1,3-diazinane-2,4,6-trione
CID 7461606
(5R)-1-butyl-5-[C-ethyl-N-(3-hydroxypropyl)carbonimidoyl]-1,3-diazinane-2,4,6-trione
CID 7461620
Trimethyl-[2-[1-(2,4,6-trioxo-1-prop-2-enyl-1,3-diazinan-5-yl)propylideneamino]ethyl]azanium
CID 7461628
Dimethyl-[2-[1-(2,4,6-trioxo-1-prop-2-enyl-1,3-diazinan-5-yl)propylideneamino]ethyl]azanium
CID 7461718
5-[N-[2-(dimethylamino)ethyl]-C-ethylcarbonimidoyl]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione
CID 7461719
(5R)-1-butyl-5-[N-(3-hydroxypropyl)-C-methylcarbonimidoyl]-1,3-diazinane-2,4,6-trione
CID 7461735
(5R)-1-butyl-5-[C-ethyl-N-(2-hydroxyethyl)carbonimidoyl]-1,3-diazinane-2,4,6-trione
CID 7461884

Frequently Asked Questions

What is the IUPAC name of 5-[C-ethyl-N-(3-hydroxypropyl)carbonimidoyl]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-[C-ethyl-N-(3-hydroxypropyl)carbonimidoyl]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione (CID 7461731) is 5-[C-ethyl-N-(3-hydroxypropyl)carbonimidoyl]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-[C-ethyl-N-(3-hydroxypropyl)carbonimidoyl]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-[C-ethyl-N-(3-hydroxypropyl)carbonimidoyl]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione is C=CCN1C(=O)NC(=O)C(/C(CC)=N/CCCO)C1=O.
What is the InChIKey of 5-[C-ethyl-N-(3-hydroxypropyl)carbonimidoyl]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione?
The InChIKey is FZYBQMDZOFUCNW-NTEUORMPSA-N. The full InChI is InChI=1S/C13H19N3O4/c1-3-7-16-12(19)10(11(18)15-13(16)20)9(4-2)14-6-5-8-17/h3,10,17H,1,4-8H2,2H3,(H,15,18,20)/b14-9+.
What are the key properties of 5-[C-ethyl-N-(3-hydroxypropyl)carbonimidoyl]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione?
5-[C-ethyl-N-(3-hydroxypropyl)carbonimidoyl]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione has a molecular weight of 281.31 g/mol, XLogP of 0.10, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[C-ethyl-N-(3-hydroxypropyl)carbonimidoyl]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 7461731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).