1,3-ditert-butyl-1,3-diazepan-2-one

C13H26N2O — CID 59066323

IUPAC1,3-ditert-butyl-1,3-diazepan-2-one
SMILESCC(C)(C)N1CCCCN(C(C)(C)C)C1=O
InChIInChI=1S/C13H26N2O/c1-12(2,3)14-9-7-8-10-15(11(14)16)13(4,5)6/h7-10H2,1-6H3
InChIKeyQFRKMBZDNLMDPN-UHFFFAOYSA-N
MW226.36 g/mol
LogP3.10
Rot. Bonds

About 1,3-ditert-butyl-1,3-diazepan-2-one

1,3-ditert-butyl-1,3-diazepan-2-one (PubChem CID 59066323) has the molecular formula C13H26N2O and a molecular weight of 226.36 g/mol. Its IUPAC name is 1,3-ditert-butyl-1,3-diazepan-2-one.

Molecular Properties

Compound Name1,3-ditert-butyl-1,3-diazepan-2-one
PubChem CID59066323
Molecular FormulaC13H26N2O
Molecular Weight226.36 g/mol
Exact Mass226.20
IUPAC Name1,3-ditert-butyl-1,3-diazepan-2-one
SMILESCC(C)(C)N1CCCCN(C(C)(C)C)C1=O
InChIInChI=1S/C13H26N2O/c1-12(2,3)14-9-7-8-10-15(11(14)16)13(4,5)6/h7-10H2,1-6H3
InChIKeyQFRKMBZDNLMDPN-UHFFFAOYSA-N
XLogP3.10
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.36
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1,3-ditert-butyl-1,3-diazepan-2-one?
The IUPAC name of 1,3-ditert-butyl-1,3-diazepan-2-one (CID 59066323) is 1,3-ditert-butyl-1,3-diazepan-2-one.
What is the SMILES notation for 1,3-ditert-butyl-1,3-diazepan-2-one?
The canonical SMILES for 1,3-ditert-butyl-1,3-diazepan-2-one is CC(C)(C)N1CCCCN(C(C)(C)C)C1=O.
What is the InChIKey of 1,3-ditert-butyl-1,3-diazepan-2-one?
The InChIKey is QFRKMBZDNLMDPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2O/c1-12(2,3)14-9-7-8-10-15(11(14)16)13(4,5)6/h7-10H2,1-6H3.
What are the key properties of 1,3-ditert-butyl-1,3-diazepan-2-one?
1,3-ditert-butyl-1,3-diazepan-2-one has a molecular weight of 226.36 g/mol, XLogP of 3.10, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-ditert-butyl-1,3-diazepan-2-one is sourced from PubChem (CID 59066323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).