4,6-ditert-butyl-1-methyl-1,4-diazepan-5-one

C14H28N2O — CID 23555130

IUPAC4,6-ditert-butyl-1-methyl-1,4-diazepan-5-one
SMILESCN1CCN(C(C)(C)C)C(=O)C(C(C)(C)C)C1
InChIInChI=1S/C14H28N2O/c1-13(2,3)11-10-15(7)8-9-16(12(11)17)14(4,5)6/h11H,8-10H2,1-7H3
InChIKeyLCDPSHLSFXKCMD-UHFFFAOYSA-N
MW240.39 g/mol
LogP2.22
Rot. Bonds

About 4,6-ditert-butyl-1-methyl-1,4-diazepan-5-one

4,6-ditert-butyl-1-methyl-1,4-diazepan-5-one (PubChem CID 23555130) has the molecular formula C14H28N2O and a molecular weight of 240.39 g/mol. Its IUPAC name is 4,6-ditert-butyl-1-methyl-1,4-diazepan-5-one.

Molecular Properties

Compound Name4,6-ditert-butyl-1-methyl-1,4-diazepan-5-one
PubChem CID23555130
Molecular FormulaC14H28N2O
Molecular Weight240.39 g/mol
Exact Mass240.22
IUPAC Name4,6-ditert-butyl-1-methyl-1,4-diazepan-5-one
SMILESCN1CCN(C(C)(C)C)C(=O)C(C(C)(C)C)C1
InChIInChI=1S/C14H28N2O/c1-13(2,3)11-10-15(7)8-9-16(12(11)17)14(4,5)6/h11H,8-10H2,1-7H3
InChIKeyLCDPSHLSFXKCMD-UHFFFAOYSA-N
XLogP2.22
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.39
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4,6-ditert-butyl-1-methyl-1,4-diazepan-5-one?
The IUPAC name of 4,6-ditert-butyl-1-methyl-1,4-diazepan-5-one (CID 23555130) is 4,6-ditert-butyl-1-methyl-1,4-diazepan-5-one.
What is the SMILES notation for 4,6-ditert-butyl-1-methyl-1,4-diazepan-5-one?
The canonical SMILES for 4,6-ditert-butyl-1-methyl-1,4-diazepan-5-one is CN1CCN(C(C)(C)C)C(=O)C(C(C)(C)C)C1.
What is the InChIKey of 4,6-ditert-butyl-1-methyl-1,4-diazepan-5-one?
The InChIKey is LCDPSHLSFXKCMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28N2O/c1-13(2,3)11-10-15(7)8-9-16(12(11)17)14(4,5)6/h11H,8-10H2,1-7H3.
What are the key properties of 4,6-ditert-butyl-1-methyl-1,4-diazepan-5-one?
4,6-ditert-butyl-1-methyl-1,4-diazepan-5-one has a molecular weight of 240.39 g/mol, XLogP of 2.22, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-ditert-butyl-1-methyl-1,4-diazepan-5-one is sourced from PubChem (CID 23555130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).