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

C17H29N3O3 — CID 7461736

IUPAC1-butyl-5-(C-ethyl-N-hexylcarbonimidoyl)-1,3-diazinane-2,4,6-trione
SMILESCCCCCC/N=C(\CC)C1C(=O)NC(=O)N(CCCC)C1=O
InChIInChI=1S/C17H29N3O3/c1-4-7-9-10-11-18-13(6-3)14-15(21)19-17(23)20(16(14)22)12-8-5-2/h14H,4-12H2,1-3H3,(H,19,21,23)/b18-13+
InChIKeyJXCPNNPTMLJKTF-QGOAFFKASA-N
MW323.44 g/mol
LogP2.91
Rot. Bonds10

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

1-butyl-5-(C-ethyl-N-hexylcarbonimidoyl)-1,3-diazinane-2,4,6-trione (PubChem CID 7461736) has the molecular formula C17H29N3O3 and a molecular weight of 323.44 g/mol. Its IUPAC name is 1-butyl-5-(C-ethyl-N-hexylcarbonimidoyl)-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name1-butyl-5-(C-ethyl-N-hexylcarbonimidoyl)-1,3-diazinane-2,4,6-trione
PubChem CID7461736
Molecular FormulaC17H29N3O3
Molecular Weight323.44 g/mol
Exact Mass323.22
IUPAC Name1-butyl-5-(C-ethyl-N-hexylcarbonimidoyl)-1,3-diazinane-2,4,6-trione
SMILESCCCCCC/N=C(\CC)C1C(=O)NC(=O)N(CCCC)C1=O
InChIInChI=1S/C17H29N3O3/c1-4-7-9-10-11-18-13(6-3)14-15(21)19-17(23)20(16(14)22)12-8-5-2/h14H,4-12H2,1-3H3,(H,19,21,23)/b18-13+
InChIKeyJXCPNNPTMLJKTF-QGOAFFKASA-N
XLogP2.91
TPSA78.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.44
LogP ≤ 52.91
H-Bond Donors ≤ 51
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

Barbituric acid, 1-cyclohexyl-5-propyl-
CID 13459
3-Cyclohexyl-6-hydroxy-5-(2-methylpropyl)pyrimidine-2,4(3H,5H)-dione
CID 13935
1-Ethyl-5-(2-methylpropyl)pyrimidine-2,4,6(1H,3H,5H)-trione
CID 13982531
1,5-Dipropyl-1,3-diazinane-2,4,6-trione
CID 19783125
1,5-Bis(3-methylbutyl)-1,3-diazinane-2,4,6-trione
CID 69441781
5-Butyl-1-propan-2-yl-1,3-diazinane-2,4,6-trione
CID 121426537
5-Ethyl-1-hexyl-1,3-diazinane-2,4,6-trione
CID 139777453
1,5-Dibutyl-1,3-diazinane-2,4,6-trione
CID 141615799
[(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

Frequently Asked Questions

What is the IUPAC name of 1-butyl-5-(C-ethyl-N-hexylcarbonimidoyl)-1,3-diazinane-2,4,6-trione?
The IUPAC name of 1-butyl-5-(C-ethyl-N-hexylcarbonimidoyl)-1,3-diazinane-2,4,6-trione (CID 7461736) is 1-butyl-5-(C-ethyl-N-hexylcarbonimidoyl)-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 1-butyl-5-(C-ethyl-N-hexylcarbonimidoyl)-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 1-butyl-5-(C-ethyl-N-hexylcarbonimidoyl)-1,3-diazinane-2,4,6-trione is CCCCCC/N=C(\CC)C1C(=O)NC(=O)N(CCCC)C1=O.
What is the InChIKey of 1-butyl-5-(C-ethyl-N-hexylcarbonimidoyl)-1,3-diazinane-2,4,6-trione?
The InChIKey is JXCPNNPTMLJKTF-QGOAFFKASA-N. The full InChI is InChI=1S/C17H29N3O3/c1-4-7-9-10-11-18-13(6-3)14-15(21)19-17(23)20(16(14)22)12-8-5-2/h14H,4-12H2,1-3H3,(H,19,21,23)/b18-13+.
What are the key properties of 1-butyl-5-(C-ethyl-N-hexylcarbonimidoyl)-1,3-diazinane-2,4,6-trione?
1-butyl-5-(C-ethyl-N-hexylcarbonimidoyl)-1,3-diazinane-2,4,6-trione has a molecular weight of 323.44 g/mol, XLogP of 2.91, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-5-(C-ethyl-N-hexylcarbonimidoyl)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 7461736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).