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

C16H27N4O3+ — CID 7364534

IUPAC5-[C-ethyl-N-(2-piperidin-1-ium-1-ylethyl)carbonimidoyl]-1,3-dimethyl-1,3-diazinane-2,4,6-trione
SMILESCC/C(=N\CC[NH+]1CCCCC1)C1C(=O)N(C)C(=O)N(C)C1=O
InChIInChI=1S/C16H26N4O3/c1-4-12(17-8-11-20-9-6-5-7-10-20)13-14(21)18(2)16(23)19(3)15(13)22/h13H,4-11H2,1-3H3/p+1/b17-12+
InChIKeyFXWRIOXGAWINLF-SFQUDFHCSA-O
MW323.42 g/mol
LogP-0.43
Rot. Bonds5

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

5-[C-ethyl-N-(2-piperidin-1-ium-1-ylethyl)carbonimidoyl]-1,3-dimethyl-1,3-diazinane-2,4,6-trione (PubChem CID 7364534) has the molecular formula C16H27N4O3+ and a molecular weight of 323.42 g/mol. Its IUPAC name is 5-[C-ethyl-N-(2-piperidin-1-ium-1-ylethyl)carbonimidoyl]-1,3-dimethyl-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-[C-ethyl-N-(2-piperidin-1-ium-1-ylethyl)carbonimidoyl]-1,3-dimethyl-1,3-diazinane-2,4,6-trione
PubChem CID7364534
Molecular FormulaC16H27N4O3+
Molecular Weight323.42 g/mol
Exact Mass323.21
IUPAC Name5-[C-ethyl-N-(2-piperidin-1-ium-1-ylethyl)carbonimidoyl]-1,3-dimethyl-1,3-diazinane-2,4,6-trione
SMILESCC/C(=N\CC[NH+]1CCCCC1)C1C(=O)N(C)C(=O)N(C)C1=O
InChIInChI=1S/C16H26N4O3/c1-4-12(17-8-11-20-9-6-5-7-10-20)13-14(21)18(2)16(23)19(3)15(13)22/h13H,4-11H2,1-3H3/p+1/b17-12+
InChIKeyFXWRIOXGAWINLF-SFQUDFHCSA-O
XLogP-0.43
TPSA74.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.42
LogP ≤ 5-0.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-Ethyl-5-methyl-1,3-diazinane-2,4,6-trione;1-ethyl-5-(2-methylpropyl)-1,3-diazinane-2,4,6-trione
CID 157960650
(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
(5S)-5-(C,N-dimethylcarbonimidoyl)-1-hexyl-1,3-diazinane-2,4,6-trione
CID 7182793
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

Frequently Asked Questions

What is the IUPAC name of 5-[C-ethyl-N-(2-piperidin-1-ium-1-ylethyl)carbonimidoyl]-1,3-dimethyl-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-[C-ethyl-N-(2-piperidin-1-ium-1-ylethyl)carbonimidoyl]-1,3-dimethyl-1,3-diazinane-2,4,6-trione (CID 7364534) is 5-[C-ethyl-N-(2-piperidin-1-ium-1-ylethyl)carbonimidoyl]-1,3-dimethyl-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-dimethyl-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-[C-ethyl-N-(2-piperidin-1-ium-1-ylethyl)carbonimidoyl]-1,3-dimethyl-1,3-diazinane-2,4,6-trione is CC/C(=N\CC[NH+]1CCCCC1)C1C(=O)N(C)C(=O)N(C)C1=O.
What is the InChIKey of 5-[C-ethyl-N-(2-piperidin-1-ium-1-ylethyl)carbonimidoyl]-1,3-dimethyl-1,3-diazinane-2,4,6-trione?
The InChIKey is FXWRIOXGAWINLF-SFQUDFHCSA-O. The full InChI is InChI=1S/C16H26N4O3/c1-4-12(17-8-11-20-9-6-5-7-10-20)13-14(21)18(2)16(23)19(3)15(13)22/h13H,4-11H2,1-3H3/p+1/b17-12+.
What are the key properties of 5-[C-ethyl-N-(2-piperidin-1-ium-1-ylethyl)carbonimidoyl]-1,3-dimethyl-1,3-diazinane-2,4,6-trione?
5-[C-ethyl-N-(2-piperidin-1-ium-1-ylethyl)carbonimidoyl]-1,3-dimethyl-1,3-diazinane-2,4,6-trione has a molecular weight of 323.42 g/mol, XLogP of -0.43, 5 rotatable bonds, 1 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-dimethyl-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 7364534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).