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

C19H31N3O3 — CID 7461703

IUPAC1-cyclohexyl-5-(C-ethyl-N-hexylcarbonimidoyl)-1,3-diazinane-2,4,6-trione
SMILESCCCCCC/N=C(\CC)C1C(=O)NC(=O)N(C2CCCCC2)C1=O
InChIInChI=1S/C19H31N3O3/c1-3-5-6-10-13-20-15(4-2)16-17(23)21-19(25)22(18(16)24)14-11-8-7-9-12-14/h14,16H,3-13H2,1-2H3,(H,21,23,25)/b20-15+
InChIKeyBLYYLSOEXNOVBZ-HMMYKYKNSA-N
MW349.48 g/mol
LogP3.44
Rot. Bonds8

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

1-cyclohexyl-5-(C-ethyl-N-hexylcarbonimidoyl)-1,3-diazinane-2,4,6-trione (PubChem CID 7461703) has the molecular formula C19H31N3O3 and a molecular weight of 349.48 g/mol. Its IUPAC name is 1-cyclohexyl-5-(C-ethyl-N-hexylcarbonimidoyl)-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name1-cyclohexyl-5-(C-ethyl-N-hexylcarbonimidoyl)-1,3-diazinane-2,4,6-trione
PubChem CID7461703
Molecular FormulaC19H31N3O3
Molecular Weight349.48 g/mol
Exact Mass349.24
IUPAC Name1-cyclohexyl-5-(C-ethyl-N-hexylcarbonimidoyl)-1,3-diazinane-2,4,6-trione
SMILESCCCCCC/N=C(\CC)C1C(=O)NC(=O)N(C2CCCCC2)C1=O
InChIInChI=1S/C19H31N3O3/c1-3-5-6-10-13-20-15(4-2)16-17(23)21-19(25)22(18(16)24)14-11-8-7-9-12-14/h14,16H,3-13H2,1-2H3,(H,21,23,25)/b20-15+
InChIKeyBLYYLSOEXNOVBZ-HMMYKYKNSA-N
XLogP3.44
TPSA78.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.48
LogP ≤ 53.44
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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Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-5-(C-ethyl-N-hexylcarbonimidoyl)-1,3-diazinane-2,4,6-trione?
The IUPAC name of 1-cyclohexyl-5-(C-ethyl-N-hexylcarbonimidoyl)-1,3-diazinane-2,4,6-trione (CID 7461703) is 1-cyclohexyl-5-(C-ethyl-N-hexylcarbonimidoyl)-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 1-cyclohexyl-5-(C-ethyl-N-hexylcarbonimidoyl)-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 1-cyclohexyl-5-(C-ethyl-N-hexylcarbonimidoyl)-1,3-diazinane-2,4,6-trione is CCCCCC/N=C(\CC)C1C(=O)NC(=O)N(C2CCCCC2)C1=O.
What is the InChIKey of 1-cyclohexyl-5-(C-ethyl-N-hexylcarbonimidoyl)-1,3-diazinane-2,4,6-trione?
The InChIKey is BLYYLSOEXNOVBZ-HMMYKYKNSA-N. The full InChI is InChI=1S/C19H31N3O3/c1-3-5-6-10-13-20-15(4-2)16-17(23)21-19(25)22(18(16)24)14-11-8-7-9-12-14/h14,16H,3-13H2,1-2H3,(H,21,23,25)/b20-15+.
What are the key properties of 1-cyclohexyl-5-(C-ethyl-N-hexylcarbonimidoyl)-1,3-diazinane-2,4,6-trione?
1-cyclohexyl-5-(C-ethyl-N-hexylcarbonimidoyl)-1,3-diazinane-2,4,6-trione has a molecular weight of 349.48 g/mol, XLogP of 3.44, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-5-(C-ethyl-N-hexylcarbonimidoyl)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 7461703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).