1,4-ditert-butyl-1,4-diazepan-5-one

C13H26N2O — CID 130355864

IUPAC1,4-ditert-butyl-1,4-diazepan-5-one
SMILESCC(C)(C)N1CCC(=O)N(C(C)(C)C)CC1
InChIInChI=1S/C13H26N2O/c1-12(2,3)14-8-7-11(16)15(10-9-14)13(4,5)6/h7-10H2,1-6H3
InChIKeyDZJIZPVNGJUGBL-UHFFFAOYSA-N
MW226.36 g/mol
LogP2.12
Rot. Bonds

About 1,4-ditert-butyl-1,4-diazepan-5-one

1,4-ditert-butyl-1,4-diazepan-5-one (PubChem CID 130355864) has the molecular formula C13H26N2O and a molecular weight of 226.36 g/mol. Its IUPAC name is 1,4-ditert-butyl-1,4-diazepan-5-one.

Molecular Properties

Compound Name1,4-ditert-butyl-1,4-diazepan-5-one
PubChem CID130355864
Molecular FormulaC13H26N2O
Molecular Weight226.36 g/mol
Exact Mass226.20
IUPAC Name1,4-ditert-butyl-1,4-diazepan-5-one
SMILESCC(C)(C)N1CCC(=O)N(C(C)(C)C)CC1
InChIInChI=1S/C13H26N2O/c1-12(2,3)14-8-7-11(16)15(10-9-14)13(4,5)6/h7-10H2,1-6H3
InChIKeyDZJIZPVNGJUGBL-UHFFFAOYSA-N
XLogP2.12
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.36
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1,4-ditert-butyl-1,4-diazepan-5-one?
The IUPAC name of 1,4-ditert-butyl-1,4-diazepan-5-one (CID 130355864) is 1,4-ditert-butyl-1,4-diazepan-5-one.
What is the SMILES notation for 1,4-ditert-butyl-1,4-diazepan-5-one?
The canonical SMILES for 1,4-ditert-butyl-1,4-diazepan-5-one is CC(C)(C)N1CCC(=O)N(C(C)(C)C)CC1.
What is the InChIKey of 1,4-ditert-butyl-1,4-diazepan-5-one?
The InChIKey is DZJIZPVNGJUGBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2O/c1-12(2,3)14-8-7-11(16)15(10-9-14)13(4,5)6/h7-10H2,1-6H3.
What are the key properties of 1,4-ditert-butyl-1,4-diazepan-5-one?
1,4-ditert-butyl-1,4-diazepan-5-one has a molecular weight of 226.36 g/mol, XLogP of 2.12, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-ditert-butyl-1,4-diazepan-5-one is sourced from PubChem (CID 130355864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).