6,6-diethyl-3,3-dimethyl-1,4-diazepane-2,5,7-trione

C11H18N2O3 — CID 13407137

IUPAC6,6-diethyl-3,3-dimethyl-1,4-diazepane-2,5,7-trione
SMILESCCC1(CC)C(=O)NC(=O)C(C)(C)NC1=O
InChIInChI=1S/C11H18N2O3/c1-5-11(6-2)8(15)12-7(14)10(3,4)13-9(11)16/h5-6H2,1-4H3,(H,13,16)(H,12,14,15)
InChIKeyMBOFXWWWVNRWHX-UHFFFAOYSA-N
MW226.28 g/mol
LogP0.34
Rot. Bonds2

About 6,6-diethyl-3,3-dimethyl-1,4-diazepane-2,5,7-trione

6,6-diethyl-3,3-dimethyl-1,4-diazepane-2,5,7-trione (PubChem CID 13407137) has the molecular formula C11H18N2O3 and a molecular weight of 226.28 g/mol. Its IUPAC name is 6,6-diethyl-3,3-dimethyl-1,4-diazepane-2,5,7-trione.

Molecular Properties

Compound Name6,6-diethyl-3,3-dimethyl-1,4-diazepane-2,5,7-trione
PubChem CID13407137
Molecular FormulaC11H18N2O3
Molecular Weight226.28 g/mol
Exact Mass226.13
IUPAC Name6,6-diethyl-3,3-dimethyl-1,4-diazepane-2,5,7-trione
SMILESCCC1(CC)C(=O)NC(=O)C(C)(C)NC1=O
InChIInChI=1S/C11H18N2O3/c1-5-11(6-2)8(15)12-7(14)10(3,4)13-9(11)16/h5-6H2,1-4H3,(H,13,16)(H,12,14,15)
InChIKeyMBOFXWWWVNRWHX-UHFFFAOYSA-N
XLogP0.34
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.28
LogP ≤ 50.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6,6-diethyl-3,3-dimethyl-1,4-diazepane-2,5,7-trione?
The IUPAC name of 6,6-diethyl-3,3-dimethyl-1,4-diazepane-2,5,7-trione (CID 13407137) is 6,6-diethyl-3,3-dimethyl-1,4-diazepane-2,5,7-trione.
What is the SMILES notation for 6,6-diethyl-3,3-dimethyl-1,4-diazepane-2,5,7-trione?
The canonical SMILES for 6,6-diethyl-3,3-dimethyl-1,4-diazepane-2,5,7-trione is CCC1(CC)C(=O)NC(=O)C(C)(C)NC1=O.
What is the InChIKey of 6,6-diethyl-3,3-dimethyl-1,4-diazepane-2,5,7-trione?
The InChIKey is MBOFXWWWVNRWHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O3/c1-5-11(6-2)8(15)12-7(14)10(3,4)13-9(11)16/h5-6H2,1-4H3,(H,13,16)(H,12,14,15).
What are the key properties of 6,6-diethyl-3,3-dimethyl-1,4-diazepane-2,5,7-trione?
6,6-diethyl-3,3-dimethyl-1,4-diazepane-2,5,7-trione has a molecular weight of 226.28 g/mol, XLogP of 0.34, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-diethyl-3,3-dimethyl-1,4-diazepane-2,5,7-trione is sourced from PubChem (CID 13407137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).