3-tert-butyl-1-(2,2-dimethylbutyl)-1,4-diazepane-2,5-dione

C15H28N2O2 — CID 103465431

IUPAC3-tert-butyl-1-(2,2-dimethylbutyl)-1,4-diazepane-2,5-dione
SMILESCCC(C)(C)CN1CCC(=O)NC(C(C)(C)C)C1=O
InChIInChI=1S/C15H28N2O2/c1-7-15(5,6)10-17-9-8-11(18)16-12(13(17)19)14(2,3)4/h12H,7-10H2,1-6H3,(H,16,18)
InChIKeyQUEBGVKCLHAJLG-UHFFFAOYSA-N
MW268.40 g/mol
LogP2.19
Rot. Bonds3

About 3-tert-butyl-1-(2,2-dimethylbutyl)-1,4-diazepane-2,5-dione

3-tert-butyl-1-(2,2-dimethylbutyl)-1,4-diazepane-2,5-dione (PubChem CID 103465431) has the molecular formula C15H28N2O2 and a molecular weight of 268.40 g/mol. Its IUPAC name is 3-tert-butyl-1-(2,2-dimethylbutyl)-1,4-diazepane-2,5-dione.

Molecular Properties

Compound Name3-tert-butyl-1-(2,2-dimethylbutyl)-1,4-diazepane-2,5-dione
PubChem CID103465431
Molecular FormulaC15H28N2O2
Molecular Weight268.40 g/mol
Exact Mass268.22
IUPAC Name3-tert-butyl-1-(2,2-dimethylbutyl)-1,4-diazepane-2,5-dione
SMILESCCC(C)(C)CN1CCC(=O)NC(C(C)(C)C)C1=O
InChIInChI=1S/C15H28N2O2/c1-7-15(5,6)10-17-9-8-11(18)16-12(13(17)19)14(2,3)4/h12H,7-10H2,1-6H3,(H,16,18)
InChIKeyQUEBGVKCLHAJLG-UHFFFAOYSA-N
XLogP2.19
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.40
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-1-(2,2-dimethylbutyl)-1,4-diazepane-2,5-dione?
The IUPAC name of 3-tert-butyl-1-(2,2-dimethylbutyl)-1,4-diazepane-2,5-dione (CID 103465431) is 3-tert-butyl-1-(2,2-dimethylbutyl)-1,4-diazepane-2,5-dione.
What is the SMILES notation for 3-tert-butyl-1-(2,2-dimethylbutyl)-1,4-diazepane-2,5-dione?
The canonical SMILES for 3-tert-butyl-1-(2,2-dimethylbutyl)-1,4-diazepane-2,5-dione is CCC(C)(C)CN1CCC(=O)NC(C(C)(C)C)C1=O.
What is the InChIKey of 3-tert-butyl-1-(2,2-dimethylbutyl)-1,4-diazepane-2,5-dione?
The InChIKey is QUEBGVKCLHAJLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N2O2/c1-7-15(5,6)10-17-9-8-11(18)16-12(13(17)19)14(2,3)4/h12H,7-10H2,1-6H3,(H,16,18).
What are the key properties of 3-tert-butyl-1-(2,2-dimethylbutyl)-1,4-diazepane-2,5-dione?
3-tert-butyl-1-(2,2-dimethylbutyl)-1,4-diazepane-2,5-dione has a molecular weight of 268.40 g/mol, XLogP of 2.19, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-1-(2,2-dimethylbutyl)-1,4-diazepane-2,5-dione is sourced from PubChem (CID 103465431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).