1-tert-butyl-5-(hexyliminomethyl)-1,3-diazinane-2,4,6-trione

C15H25N3O3 — CID 7461422

IUPAC1-tert-butyl-5-(hexyliminomethyl)-1,3-diazinane-2,4,6-trione
SMILESCCCCCC/N=C/C1C(=O)NC(=O)N(C(C)(C)C)C1=O
InChIInChI=1S/C15H25N3O3/c1-5-6-7-8-9-16-10-11-12(19)17-14(21)18(13(11)20)15(2,3)4/h10-11H,5-9H2,1-4H3,(H,17,19,21)/b16-10+
InChIKeyYXDHCDCGDNNNIO-MHWRWJLKSA-N
MW295.38 g/mol
LogP2.13
Rot. Bonds6

About 1-tert-butyl-5-(hexyliminomethyl)-1,3-diazinane-2,4,6-trione

1-tert-butyl-5-(hexyliminomethyl)-1,3-diazinane-2,4,6-trione (PubChem CID 7461422) has the molecular formula C15H25N3O3 and a molecular weight of 295.38 g/mol. Its IUPAC name is 1-tert-butyl-5-(hexyliminomethyl)-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name1-tert-butyl-5-(hexyliminomethyl)-1,3-diazinane-2,4,6-trione
PubChem CID7461422
Molecular FormulaC15H25N3O3
Molecular Weight295.38 g/mol
Exact Mass295.19
IUPAC Name1-tert-butyl-5-(hexyliminomethyl)-1,3-diazinane-2,4,6-trione
SMILESCCCCCC/N=C/C1C(=O)NC(=O)N(C(C)(C)C)C1=O
InChIInChI=1S/C15H25N3O3/c1-5-6-7-8-9-16-10-11-12(19)17-14(21)18(13(11)20)15(2,3)4/h10-11H,5-9H2,1-4H3,(H,17,19,21)/b16-10+
InChIKeyYXDHCDCGDNNNIO-MHWRWJLKSA-N
XLogP2.13
TPSA78.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.38
LogP ≤ 52.13
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

5-[[(2S)-butan-2-yl]iminomethyl]-1,3-diazinane-2,4,6-trione
CID 6924062
(5S)-1-cycloheptyl-5-(cyclopropyliminomethyl)-1,3-diazinane-2,4,6-trione
CID 7011072
(5R)-1-butyl-5-[2-(diethylamino)ethyliminomethyl]-1,3-diazinane-2,4,6-trione
CID 7023461
5-(Hexyliminomethyl)-1,3-diazinane-2,4,6-trione
CID 7029530
5-(Butyliminomethyl)-1,3-diazinane-2,4,6-trione
CID 7029609
5-[[(2R)-butan-2-yl]iminomethyl]-1,3-diazinane-2,4,6-trione
CID 7029620
5-(Hexyliminomethyl)-1,3-dimethyl-1,3-diazinane-2,4,6-trione
CID 7029622
5-(4-Methylpentyliminomethyl)-1,3-diazinane-2,4,6-trione
CID 7029623
Diethyl-[3-[(2,4,6-trioxo-1,3-diazinan-5-yl)methylideneamino]propyl]azanium
CID 7059758
5-[3-(Diethylamino)propyliminomethyl]-1,3-diazinane-2,4,6-trione
CID 7059759
Cyclohexyl-[(2,4,6-trioxo-1,3-diazinan-5-yl)methylidene]azanium
CID 7059766
5-(Cyclohexyliminomethyl)-1,3-diazinane-2,4,6-trione
CID 7059767

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-5-(hexyliminomethyl)-1,3-diazinane-2,4,6-trione?
The IUPAC name of 1-tert-butyl-5-(hexyliminomethyl)-1,3-diazinane-2,4,6-trione (CID 7461422) is 1-tert-butyl-5-(hexyliminomethyl)-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 1-tert-butyl-5-(hexyliminomethyl)-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 1-tert-butyl-5-(hexyliminomethyl)-1,3-diazinane-2,4,6-trione is CCCCCC/N=C/C1C(=O)NC(=O)N(C(C)(C)C)C1=O.
What is the InChIKey of 1-tert-butyl-5-(hexyliminomethyl)-1,3-diazinane-2,4,6-trione?
The InChIKey is YXDHCDCGDNNNIO-MHWRWJLKSA-N. The full InChI is InChI=1S/C15H25N3O3/c1-5-6-7-8-9-16-10-11-12(19)17-14(21)18(13(11)20)15(2,3)4/h10-11H,5-9H2,1-4H3,(H,17,19,21)/b16-10+.
What are the key properties of 1-tert-butyl-5-(hexyliminomethyl)-1,3-diazinane-2,4,6-trione?
1-tert-butyl-5-(hexyliminomethyl)-1,3-diazinane-2,4,6-trione has a molecular weight of 295.38 g/mol, XLogP of 2.13, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-5-(hexyliminomethyl)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 7461422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).