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

C16H25N4O4+ — CID 6955786

IUPAC5-[C-ethyl-N-(2-morpholin-4-ium-4-ylethyl)carbonimidoyl]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione
SMILESC=CCN1C(=O)NC(=O)C(/C(CC)=N/CC[NH+]2CCOCC2)C1=O
InChIInChI=1S/C16H24N4O4/c1-3-6-20-15(22)13(14(21)18-16(20)23)12(4-2)17-5-7-19-8-10-24-11-9-19/h3,13H,1,4-11H2,2H3,(H,18,21,23)/p+1/b17-12+
InChIKeyZVQSZGUYYRPBGW-SFQUDFHCSA-O
MW337.40 g/mol
LogP-1.37
Rot. Bonds7

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

5-[C-ethyl-N-(2-morpholin-4-ium-4-ylethyl)carbonimidoyl]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione (PubChem CID 6955786) has the molecular formula C16H25N4O4+ and a molecular weight of 337.40 g/mol. Its IUPAC name is 5-[C-ethyl-N-(2-morpholin-4-ium-4-ylethyl)carbonimidoyl]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-[C-ethyl-N-(2-morpholin-4-ium-4-ylethyl)carbonimidoyl]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione
PubChem CID6955786
Molecular FormulaC16H25N4O4+
Molecular Weight337.40 g/mol
Exact Mass337.19
IUPAC Name5-[C-ethyl-N-(2-morpholin-4-ium-4-ylethyl)carbonimidoyl]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione
SMILESC=CCN1C(=O)NC(=O)C(/C(CC)=N/CC[NH+]2CCOCC2)C1=O
InChIInChI=1S/C16H24N4O4/c1-3-6-20-15(22)13(14(21)18-16(20)23)12(4-2)17-5-7-19-8-10-24-11-9-19/h3,13H,1,4-11H2,2H3,(H,18,21,23)/p+1/b17-12+
InChIKeyZVQSZGUYYRPBGW-SFQUDFHCSA-O
XLogP-1.37
TPSA92.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.40
LogP ≤ 5-1.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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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Frequently Asked Questions

What is the IUPAC name of 5-[C-ethyl-N-(2-morpholin-4-ium-4-ylethyl)carbonimidoyl]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-[C-ethyl-N-(2-morpholin-4-ium-4-ylethyl)carbonimidoyl]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione (CID 6955786) is 5-[C-ethyl-N-(2-morpholin-4-ium-4-ylethyl)carbonimidoyl]-1-prop-2-enyl-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-prop-2-enyl-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-[C-ethyl-N-(2-morpholin-4-ium-4-ylethyl)carbonimidoyl]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione is C=CCN1C(=O)NC(=O)C(/C(CC)=N/CC[NH+]2CCOCC2)C1=O.
What is the InChIKey of 5-[C-ethyl-N-(2-morpholin-4-ium-4-ylethyl)carbonimidoyl]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione?
The InChIKey is ZVQSZGUYYRPBGW-SFQUDFHCSA-O. The full InChI is InChI=1S/C16H24N4O4/c1-3-6-20-15(22)13(14(21)18-16(20)23)12(4-2)17-5-7-19-8-10-24-11-9-19/h3,13H,1,4-11H2,2H3,(H,18,21,23)/p+1/b17-12+.
What are the key properties of 5-[C-ethyl-N-(2-morpholin-4-ium-4-ylethyl)carbonimidoyl]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione?
5-[C-ethyl-N-(2-morpholin-4-ium-4-ylethyl)carbonimidoyl]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione has a molecular weight of 337.40 g/mol, XLogP of -1.37, 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-(2-morpholin-4-ium-4-ylethyl)carbonimidoyl]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 6955786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).