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

C14H23N4O3+ — CID 7461332

IUPAC5-[C-ethyl-N-(2-piperidin-1-ium-1-ylethyl)carbonimidoyl]-1,3-diazinane-2,4,6-trione
SMILESCC/C(=N\CC[NH+]1CCCCC1)C1C(=O)NC(=O)NC1=O
InChIInChI=1S/C14H22N4O3/c1-2-10(11-12(19)16-14(21)17-13(11)20)15-6-9-18-7-4-3-5-8-18/h11H,2-9H2,1H3,(H2,16,17,19,20,21)/p+1/b15-10+
InChIKeyACXXMGALACUZAB-XNTDXEJSSA-O
MW295.36 g/mol
LogP-1.11
Rot. Bonds5

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

5-[C-ethyl-N-(2-piperidin-1-ium-1-ylethyl)carbonimidoyl]-1,3-diazinane-2,4,6-trione (PubChem CID 7461332) has the molecular formula C14H23N4O3+ and a molecular weight of 295.36 g/mol. Its IUPAC name is 5-[C-ethyl-N-(2-piperidin-1-ium-1-ylethyl)carbonimidoyl]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-[C-ethyl-N-(2-piperidin-1-ium-1-ylethyl)carbonimidoyl]-1,3-diazinane-2,4,6-trione
PubChem CID7461332
Molecular FormulaC14H23N4O3+
Molecular Weight295.36 g/mol
Exact Mass295.18
IUPAC Name5-[C-ethyl-N-(2-piperidin-1-ium-1-ylethyl)carbonimidoyl]-1,3-diazinane-2,4,6-trione
SMILESCC/C(=N\CC[NH+]1CCCCC1)C1C(=O)NC(=O)NC1=O
InChIInChI=1S/C14H22N4O3/c1-2-10(11-12(19)16-14(21)17-13(11)20)15-6-9-18-7-4-3-5-8-18/h11H,2-9H2,1H3,(H2,16,17,19,20,21)/p+1/b15-10+
InChIKeyACXXMGALACUZAB-XNTDXEJSSA-O
XLogP-1.11
TPSA92.07 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.36
LogP ≤ 5-1.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-[C-ethyl-N-(2-piperidin-1-ium-1-ylethyl)carbonimidoyl]-1,3-diazinane-2,4,6-trione with MolForge

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Related Compounds

(5R)-1-butyl-5-(2-piperazine-1,4-diium-1-ylethyliminomethyl)-1,3-diazinane-2,4,6-trione
CID 6996805
(5R)-1-butyl-5-(2-piperazin-1-ylethyliminomethyl)-1,3-diazinane-2,4,6-trione
CID 6996806
[(4R)-4-[1-(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-yl)ethylideneamino]pentyl]-diethylazanium
CID 7048851
[(4S)-4-[1-(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-yl)ethylideneamino]pentyl]-diethylazanium
CID 7048853
1,3-Dimethyl-5-(piperidin-1-ium-4-ylmethyliminomethyl)-1,3-diazinane-2,4,6-trione
CID 7059880
1,3-Dimethyl-5-(piperidin-4-ylmethyliminomethyl)-1,3-diazinane-2,4,6-trione
CID 7059881
Diethyl-[2-[1-(2,4,6-trioxo-1,3-diazinan-5-yl)propylideneamino]ethyl]azanium
CID 7252758
5-[N-[2-(diethylamino)ethyl]-C-ethylcarbonimidoyl]-1,3-diazinane-2,4,6-trione
CID 7252759
diethyl-[(4S)-4-[1-(2,4,6-trioxo-1,3-diazinan-5-yl)propylideneamino]pentyl]azanium
CID 7282533
5-[N-[(2S)-5-(diethylamino)pentan-2-yl]-C-ethylcarbonimidoyl]-1,3-diazinane-2,4,6-trione
CID 7282534
diethyl-[(4R)-4-[1-(2,4,6-trioxo-1,3-diazinan-5-yl)propylideneamino]pentyl]azanium
CID 7282535
5-[N-[(2R)-5-(diethylamino)pentan-2-yl]-C-ethylcarbonimidoyl]-1,3-diazinane-2,4,6-trione
CID 7282536

Frequently Asked Questions

What is the IUPAC name of 5-[C-ethyl-N-(2-piperidin-1-ium-1-ylethyl)carbonimidoyl]-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-[C-ethyl-N-(2-piperidin-1-ium-1-ylethyl)carbonimidoyl]-1,3-diazinane-2,4,6-trione (CID 7461332) is 5-[C-ethyl-N-(2-piperidin-1-ium-1-ylethyl)carbonimidoyl]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-[C-ethyl-N-(2-piperidin-1-ium-1-ylethyl)carbonimidoyl]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-[C-ethyl-N-(2-piperidin-1-ium-1-ylethyl)carbonimidoyl]-1,3-diazinane-2,4,6-trione is CC/C(=N\CC[NH+]1CCCCC1)C1C(=O)NC(=O)NC1=O.
What is the InChIKey of 5-[C-ethyl-N-(2-piperidin-1-ium-1-ylethyl)carbonimidoyl]-1,3-diazinane-2,4,6-trione?
The InChIKey is ACXXMGALACUZAB-XNTDXEJSSA-O. The full InChI is InChI=1S/C14H22N4O3/c1-2-10(11-12(19)16-14(21)17-13(11)20)15-6-9-18-7-4-3-5-8-18/h11H,2-9H2,1H3,(H2,16,17,19,20,21)/p+1/b15-10+.
What are the key properties of 5-[C-ethyl-N-(2-piperidin-1-ium-1-ylethyl)carbonimidoyl]-1,3-diazinane-2,4,6-trione?
5-[C-ethyl-N-(2-piperidin-1-ium-1-ylethyl)carbonimidoyl]-1,3-diazinane-2,4,6-trione has a molecular weight of 295.36 g/mol, XLogP of -1.11, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[C-ethyl-N-(2-piperidin-1-ium-1-ylethyl)carbonimidoyl]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 7461332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).