5,6-ditert-butyl-1-propyl-1,3-diazepane-4,7-dione

C16H30N2O2 — CID 59996922

IUPAC5,6-ditert-butyl-1-propyl-1,3-diazepane-4,7-dione
SMILESCCCN1CNC(=O)C(C(C)(C)C)C(C(C)(C)C)C1=O
InChIInChI=1S/C16H30N2O2/c1-8-9-18-10-17-13(19)11(15(2,3)4)12(14(18)20)16(5,6)7/h11-12H,8-10H2,1-7H3,(H,17,19)
InChIKeyFXBCXGUULYGMNI-UHFFFAOYSA-N
MW282.43 g/mol
LogP2.64
Rot. Bonds2

About 5,6-ditert-butyl-1-propyl-1,3-diazepane-4,7-dione

5,6-ditert-butyl-1-propyl-1,3-diazepane-4,7-dione (PubChem CID 59996922) has the molecular formula C16H30N2O2 and a molecular weight of 282.43 g/mol. Its IUPAC name is 5,6-ditert-butyl-1-propyl-1,3-diazepane-4,7-dione.

Molecular Properties

Compound Name5,6-ditert-butyl-1-propyl-1,3-diazepane-4,7-dione
PubChem CID59996922
Molecular FormulaC16H30N2O2
Molecular Weight282.43 g/mol
Exact Mass282.23
IUPAC Name5,6-ditert-butyl-1-propyl-1,3-diazepane-4,7-dione
SMILESCCCN1CNC(=O)C(C(C)(C)C)C(C(C)(C)C)C1=O
InChIInChI=1S/C16H30N2O2/c1-8-9-18-10-17-13(19)11(15(2,3)4)12(14(18)20)16(5,6)7/h11-12H,8-10H2,1-7H3,(H,17,19)
InChIKeyFXBCXGUULYGMNI-UHFFFAOYSA-N
XLogP2.64
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.43
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 5,6-ditert-butyl-1-propyl-1,3-diazepane-4,7-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 5,6-ditert-butyl-1-propyl-1,3-diazepane-4,7-dione?
The IUPAC name of 5,6-ditert-butyl-1-propyl-1,3-diazepane-4,7-dione (CID 59996922) is 5,6-ditert-butyl-1-propyl-1,3-diazepane-4,7-dione.
What is the SMILES notation for 5,6-ditert-butyl-1-propyl-1,3-diazepane-4,7-dione?
The canonical SMILES for 5,6-ditert-butyl-1-propyl-1,3-diazepane-4,7-dione is CCCN1CNC(=O)C(C(C)(C)C)C(C(C)(C)C)C1=O.
What is the InChIKey of 5,6-ditert-butyl-1-propyl-1,3-diazepane-4,7-dione?
The InChIKey is FXBCXGUULYGMNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N2O2/c1-8-9-18-10-17-13(19)11(15(2,3)4)12(14(18)20)16(5,6)7/h11-12H,8-10H2,1-7H3,(H,17,19).
What are the key properties of 5,6-ditert-butyl-1-propyl-1,3-diazepane-4,7-dione?
5,6-ditert-butyl-1-propyl-1,3-diazepane-4,7-dione has a molecular weight of 282.43 g/mol, XLogP of 2.64, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-ditert-butyl-1-propyl-1,3-diazepane-4,7-dione is sourced from PubChem (CID 59996922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).