5-(C-ethyl-N-hexylcarbonimidoyl)-1,3-diazinane-2,4,6-trione

C13H21N3O3 — CID 7474507

IUPAC5-(C-ethyl-N-hexylcarbonimidoyl)-1,3-diazinane-2,4,6-trione
SMILESCCCCCC/N=C(\CC)C1C(=O)NC(=O)NC1=O
InChIInChI=1S/C13H21N3O3/c1-3-5-6-7-8-14-9(4-2)10-11(17)15-13(19)16-12(10)18/h10H,3-8H2,1-2H3,(H2,15,16,17,18,19)/b14-9+
InChIKeyIKMSSADJPVZCKK-NTEUORMPSA-N
MW267.33 g/mol
LogP1.40
Rot. Bonds7

About 5-(C-ethyl-N-hexylcarbonimidoyl)-1,3-diazinane-2,4,6-trione

5-(C-ethyl-N-hexylcarbonimidoyl)-1,3-diazinane-2,4,6-trione (PubChem CID 7474507) has the molecular formula C13H21N3O3 and a molecular weight of 267.33 g/mol. Its IUPAC name is 5-(C-ethyl-N-hexylcarbonimidoyl)-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-(C-ethyl-N-hexylcarbonimidoyl)-1,3-diazinane-2,4,6-trione
PubChem CID7474507
Molecular FormulaC13H21N3O3
Molecular Weight267.33 g/mol
Exact Mass267.16
IUPAC Name5-(C-ethyl-N-hexylcarbonimidoyl)-1,3-diazinane-2,4,6-trione
SMILESCCCCCC/N=C(\CC)C1C(=O)NC(=O)NC1=O
InChIInChI=1S/C13H21N3O3/c1-3-5-6-7-8-14-9(4-2)10-11(17)15-13(19)16-12(10)18/h10H,3-8H2,1-2H3,(H2,15,16,17,18,19)/b14-9+
InChIKeyIKMSSADJPVZCKK-NTEUORMPSA-N
XLogP1.40
TPSA87.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

5-(Hexyliminomethyl)-1,3-diazinane-2,4,6-trione
CID 7029530
5-(4-Methylpentyliminomethyl)-1,3-diazinane-2,4,6-trione
CID 7029623
(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
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
5-(C,N-dimethylcarbonimidoyl)-1,3-diazinane-2,4,6-trione
CID 7336448
[(4S)-4-[1-(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-yl)propylideneamino]pentyl]-diethylazanium
CID 7365685
[(4R)-4-[1-(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-yl)propylideneamino]pentyl]-diethylazanium
CID 7365689

Frequently Asked Questions

What is the IUPAC name of 5-(C-ethyl-N-hexylcarbonimidoyl)-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-(C-ethyl-N-hexylcarbonimidoyl)-1,3-diazinane-2,4,6-trione (CID 7474507) is 5-(C-ethyl-N-hexylcarbonimidoyl)-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-(C-ethyl-N-hexylcarbonimidoyl)-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-(C-ethyl-N-hexylcarbonimidoyl)-1,3-diazinane-2,4,6-trione is CCCCCC/N=C(\CC)C1C(=O)NC(=O)NC1=O.
What is the InChIKey of 5-(C-ethyl-N-hexylcarbonimidoyl)-1,3-diazinane-2,4,6-trione?
The InChIKey is IKMSSADJPVZCKK-NTEUORMPSA-N. The full InChI is InChI=1S/C13H21N3O3/c1-3-5-6-7-8-14-9(4-2)10-11(17)15-13(19)16-12(10)18/h10H,3-8H2,1-2H3,(H2,15,16,17,18,19)/b14-9+.
What are the key properties of 5-(C-ethyl-N-hexylcarbonimidoyl)-1,3-diazinane-2,4,6-trione?
5-(C-ethyl-N-hexylcarbonimidoyl)-1,3-diazinane-2,4,6-trione has a molecular weight of 267.33 g/mol, XLogP of 1.40, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(C-ethyl-N-hexylcarbonimidoyl)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 7474507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).