6,7-ditert-butyl-4-propyl-1,3-dihydro-1,4-diazepine-2,5-dione

C16H28N2O2 — CID 23552416

IUPAC6,7-ditert-butyl-4-propyl-1,3-dihydro-1,4-diazepine-2,5-dione
SMILESCCCN1CC(=O)NC(C(C)(C)C)=C(C(C)(C)C)C1=O
InChIInChI=1S/C16H28N2O2/c1-8-9-18-10-11(19)17-13(16(5,6)7)12(14(18)20)15(2,3)4/h8-10H2,1-7H3,(H,17,19)
InChIKeyYNKIQMGDBFTPCA-UHFFFAOYSA-N
MW280.41 g/mol
LogP2.70
Rot. Bonds2

About 6,7-ditert-butyl-4-propyl-1,3-dihydro-1,4-diazepine-2,5-dione

6,7-ditert-butyl-4-propyl-1,3-dihydro-1,4-diazepine-2,5-dione (PubChem CID 23552416) has the molecular formula C16H28N2O2 and a molecular weight of 280.41 g/mol. Its IUPAC name is 6,7-ditert-butyl-4-propyl-1,3-dihydro-1,4-diazepine-2,5-dione.

Molecular Properties

Compound Name6,7-ditert-butyl-4-propyl-1,3-dihydro-1,4-diazepine-2,5-dione
PubChem CID23552416
Molecular FormulaC16H28N2O2
Molecular Weight280.41 g/mol
Exact Mass280.22
IUPAC Name6,7-ditert-butyl-4-propyl-1,3-dihydro-1,4-diazepine-2,5-dione
SMILESCCCN1CC(=O)NC(C(C)(C)C)=C(C(C)(C)C)C1=O
InChIInChI=1S/C16H28N2O2/c1-8-9-18-10-11(19)17-13(16(5,6)7)12(14(18)20)15(2,3)4/h8-10H2,1-7H3,(H,17,19)
InChIKeyYNKIQMGDBFTPCA-UHFFFAOYSA-N
XLogP2.70
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.41
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 6,7-ditert-butyl-4-propyl-1,3-dihydro-1,4-diazepine-2,5-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6,7-ditert-butyl-4-propyl-1,3-dihydro-1,4-diazepine-2,5-dione?
The IUPAC name of 6,7-ditert-butyl-4-propyl-1,3-dihydro-1,4-diazepine-2,5-dione (CID 23552416) is 6,7-ditert-butyl-4-propyl-1,3-dihydro-1,4-diazepine-2,5-dione.
What is the SMILES notation for 6,7-ditert-butyl-4-propyl-1,3-dihydro-1,4-diazepine-2,5-dione?
The canonical SMILES for 6,7-ditert-butyl-4-propyl-1,3-dihydro-1,4-diazepine-2,5-dione is CCCN1CC(=O)NC(C(C)(C)C)=C(C(C)(C)C)C1=O.
What is the InChIKey of 6,7-ditert-butyl-4-propyl-1,3-dihydro-1,4-diazepine-2,5-dione?
The InChIKey is YNKIQMGDBFTPCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2O2/c1-8-9-18-10-11(19)17-13(16(5,6)7)12(14(18)20)15(2,3)4/h8-10H2,1-7H3,(H,17,19).
What are the key properties of 6,7-ditert-butyl-4-propyl-1,3-dihydro-1,4-diazepine-2,5-dione?
6,7-ditert-butyl-4-propyl-1,3-dihydro-1,4-diazepine-2,5-dione has a molecular weight of 280.41 g/mol, XLogP of 2.70, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-ditert-butyl-4-propyl-1,3-dihydro-1,4-diazepine-2,5-dione is sourced from PubChem (CID 23552416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).