(5R)-1-butyl-5-[N-[3-(dimethylamino)propyl]-C-ethylcarbonimidoyl]-1,3-diazinane-2,4,6-trione

C16H28N4O3 — CID 7461934

IUPAC(5R)-1-butyl-5-[N-[3-(dimethylamino)propyl]-C-ethylcarbonimidoyl]-1,3-diazinane-2,4,6-trione
SMILESCCCCN1C(=O)NC(=O)[C@@H](/C(CC)=N/CCCN(C)C)C1=O
InChIInChI=1S/C16H28N4O3/c1-5-7-11-20-15(22)13(14(21)18-16(20)23)12(6-2)17-9-8-10-19(3)4/h13H,5-11H2,1-4H3,(H,18,21,23)/b17-12+/t13-/m1/s1
InChIKeyHHQOPWVGZLRLBS-LVLBFHFTSA-N
MW324.43 g/mol
LogP1.28
Rot. Bonds9

About (5R)-1-butyl-5-[N-[3-(dimethylamino)propyl]-C-ethylcarbonimidoyl]-1,3-diazinane-2,4,6-trione

(5R)-1-butyl-5-[N-[3-(dimethylamino)propyl]-C-ethylcarbonimidoyl]-1,3-diazinane-2,4,6-trione (PubChem CID 7461934) has the molecular formula C16H28N4O3 and a molecular weight of 324.43 g/mol. Its IUPAC name is (5R)-1-butyl-5-[N-[3-(dimethylamino)propyl]-C-ethylcarbonimidoyl]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name(5R)-1-butyl-5-[N-[3-(dimethylamino)propyl]-C-ethylcarbonimidoyl]-1,3-diazinane-2,4,6-trione
PubChem CID7461934
Molecular FormulaC16H28N4O3
Molecular Weight324.43 g/mol
Exact Mass324.22
IUPAC Name(5R)-1-butyl-5-[N-[3-(dimethylamino)propyl]-C-ethylcarbonimidoyl]-1,3-diazinane-2,4,6-trione
SMILESCCCCN1C(=O)NC(=O)[C@@H](/C(CC)=N/CCCN(C)C)C1=O
InChIInChI=1S/C16H28N4O3/c1-5-7-11-20-15(22)13(14(21)18-16(20)23)12(6-2)17-9-8-10-19(3)4/h13H,5-11H2,1-4H3,(H,18,21,23)/b17-12+/t13-/m1/s1
InChIKeyHHQOPWVGZLRLBS-LVLBFHFTSA-N
XLogP1.28
TPSA82.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.43
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

1-Ethyl-5-(2-methylpropyl)pyrimidine-2,4,6(1H,3H,5H)-trione
CID 13982531
Triathyl-Harnsaure
CID 129628221
1,5-Dipropyl-1,3-diazinane-2,4,6-trione
CID 19783125
[(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
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 (5R)-1-butyl-5-[N-[3-(dimethylamino)propyl]-C-ethylcarbonimidoyl]-1,3-diazinane-2,4,6-trione?
The IUPAC name of (5R)-1-butyl-5-[N-[3-(dimethylamino)propyl]-C-ethylcarbonimidoyl]-1,3-diazinane-2,4,6-trione (CID 7461934) is (5R)-1-butyl-5-[N-[3-(dimethylamino)propyl]-C-ethylcarbonimidoyl]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for (5R)-1-butyl-5-[N-[3-(dimethylamino)propyl]-C-ethylcarbonimidoyl]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for (5R)-1-butyl-5-[N-[3-(dimethylamino)propyl]-C-ethylcarbonimidoyl]-1,3-diazinane-2,4,6-trione is CCCCN1C(=O)NC(=O)[C@@H](/C(CC)=N/CCCN(C)C)C1=O.
What is the InChIKey of (5R)-1-butyl-5-[N-[3-(dimethylamino)propyl]-C-ethylcarbonimidoyl]-1,3-diazinane-2,4,6-trione?
The InChIKey is HHQOPWVGZLRLBS-LVLBFHFTSA-N. The full InChI is InChI=1S/C16H28N4O3/c1-5-7-11-20-15(22)13(14(21)18-16(20)23)12(6-2)17-9-8-10-19(3)4/h13H,5-11H2,1-4H3,(H,18,21,23)/b17-12+/t13-/m1/s1.
What are the key properties of (5R)-1-butyl-5-[N-[3-(dimethylamino)propyl]-C-ethylcarbonimidoyl]-1,3-diazinane-2,4,6-trione?
(5R)-1-butyl-5-[N-[3-(dimethylamino)propyl]-C-ethylcarbonimidoyl]-1,3-diazinane-2,4,6-trione has a molecular weight of 324.43 g/mol, XLogP of 1.28, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-1-butyl-5-[N-[3-(dimethylamino)propyl]-C-ethylcarbonimidoyl]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 7461934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).