5-[N-[(2S)-5-(diethylamino)pentan-2-yl]-C-ethylcarbonimidoyl]-1,3-diazinane-2,4,6-trione

C16H28N4O3 — CID 7282534

IUPAC5-[N-[(2S)-5-(diethylamino)pentan-2-yl]-C-ethylcarbonimidoyl]-1,3-diazinane-2,4,6-trione
SMILESCC/C(=N\[C@@H](C)CCCN(CC)CC)C1C(=O)NC(=O)NC1=O
InChIInChI=1S/C16H28N4O3/c1-5-12(13-14(21)18-16(23)19-15(13)22)17-11(4)9-8-10-20(6-2)7-3/h11,13H,5-10H2,1-4H3,(H2,18,19,21,22,23)/b17-12+/t11-/m0/s1
InChIKeyNXUOGEGNNYTPLI-GBTTUNCCSA-N
MW324.43 g/mol
LogP1.33
Rot. Bonds9

About 5-[N-[(2S)-5-(diethylamino)pentan-2-yl]-C-ethylcarbonimidoyl]-1,3-diazinane-2,4,6-trione

5-[N-[(2S)-5-(diethylamino)pentan-2-yl]-C-ethylcarbonimidoyl]-1,3-diazinane-2,4,6-trione (PubChem CID 7282534) has the molecular formula C16H28N4O3 and a molecular weight of 324.43 g/mol. Its IUPAC name is 5-[N-[(2S)-5-(diethylamino)pentan-2-yl]-C-ethylcarbonimidoyl]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-[N-[(2S)-5-(diethylamino)pentan-2-yl]-C-ethylcarbonimidoyl]-1,3-diazinane-2,4,6-trione
PubChem CID7282534
Molecular FormulaC16H28N4O3
Molecular Weight324.43 g/mol
Exact Mass324.22
IUPAC Name5-[N-[(2S)-5-(diethylamino)pentan-2-yl]-C-ethylcarbonimidoyl]-1,3-diazinane-2,4,6-trione
SMILESCC/C(=N\[C@@H](C)CCCN(CC)CC)C1C(=O)NC(=O)NC1=O
InChIInChI=1S/C16H28N4O3/c1-5-12(13-14(21)18-16(23)19-15(13)22)17-11(4)9-8-10-20(6-2)7-3/h11,13H,5-10H2,1-4H3,(H2,18,19,21,22,23)/b17-12+/t11-/m0/s1
InChIKeyNXUOGEGNNYTPLI-GBTTUNCCSA-N
XLogP1.33
TPSA90.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.43
LogP ≤ 51.33
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'}

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Related Compounds

[(4R)-4-[1-(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-yl)ethylideneamino]pentyl]-diethylazanium
CID 7048851
5-[N-[(2R)-5-(diethylamino)pentan-2-yl]-C-methylcarbonimidoyl]-1,3-dimethyl-1,3-diazinane-2,4,6-trione
CID 7048852
[(4S)-4-[1-(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-yl)ethylideneamino]pentyl]-diethylazanium
CID 7048853
5-[N-[(2S)-5-(diethylamino)pentan-2-yl]-C-methylcarbonimidoyl]-1,3-dimethyl-1,3-diazinane-2,4,6-trione
CID 7048854
(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
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-ethyl-N-(2-piperidin-1-ium-1-ylethyl)carbonimidoyl]-1,3-dimethyl-1,3-diazinane-2,4,6-trione
CID 7364534
[(4S)-4-[1-(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-yl)propylideneamino]pentyl]-diethylazanium
CID 7365685

Frequently Asked Questions

What is the IUPAC name of 5-[N-[(2S)-5-(diethylamino)pentan-2-yl]-C-ethylcarbonimidoyl]-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-[N-[(2S)-5-(diethylamino)pentan-2-yl]-C-ethylcarbonimidoyl]-1,3-diazinane-2,4,6-trione (CID 7282534) is 5-[N-[(2S)-5-(diethylamino)pentan-2-yl]-C-ethylcarbonimidoyl]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-[N-[(2S)-5-(diethylamino)pentan-2-yl]-C-ethylcarbonimidoyl]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-[N-[(2S)-5-(diethylamino)pentan-2-yl]-C-ethylcarbonimidoyl]-1,3-diazinane-2,4,6-trione is CC/C(=N\[C@@H](C)CCCN(CC)CC)C1C(=O)NC(=O)NC1=O.
What is the InChIKey of 5-[N-[(2S)-5-(diethylamino)pentan-2-yl]-C-ethylcarbonimidoyl]-1,3-diazinane-2,4,6-trione?
The InChIKey is NXUOGEGNNYTPLI-GBTTUNCCSA-N. The full InChI is InChI=1S/C16H28N4O3/c1-5-12(13-14(21)18-16(23)19-15(13)22)17-11(4)9-8-10-20(6-2)7-3/h11,13H,5-10H2,1-4H3,(H2,18,19,21,22,23)/b17-12+/t11-/m0/s1.
What are the key properties of 5-[N-[(2S)-5-(diethylamino)pentan-2-yl]-C-ethylcarbonimidoyl]-1,3-diazinane-2,4,6-trione?
5-[N-[(2S)-5-(diethylamino)pentan-2-yl]-C-ethylcarbonimidoyl]-1,3-diazinane-2,4,6-trione has a molecular weight of 324.43 g/mol, XLogP of 1.33, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[N-[(2S)-5-(diethylamino)pentan-2-yl]-C-ethylcarbonimidoyl]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 7282534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).