5,6-ditert-butyl-1-methyl-3-propyl-1,3-diazepan-2-one

C17H34N2O — CID 59036733

IUPAC5,6-ditert-butyl-1-methyl-3-propyl-1,3-diazepan-2-one
SMILESCCCN1CC(C(C)(C)C)C(C(C)(C)C)CN(C)C1=O
InChIInChI=1S/C17H34N2O/c1-9-10-19-12-14(17(5,6)7)13(16(2,3)4)11-18(8)15(19)20/h13-14H,9-12H2,1-8H3
InChIKeyTYBDUYLAICSAEI-UHFFFAOYSA-N
MW282.47 g/mol
LogP4.09
Rot. Bonds2

About 5,6-ditert-butyl-1-methyl-3-propyl-1,3-diazepan-2-one

5,6-ditert-butyl-1-methyl-3-propyl-1,3-diazepan-2-one (PubChem CID 59036733) has the molecular formula C17H34N2O and a molecular weight of 282.47 g/mol. Its IUPAC name is 5,6-ditert-butyl-1-methyl-3-propyl-1,3-diazepan-2-one.

Molecular Properties

Compound Name5,6-ditert-butyl-1-methyl-3-propyl-1,3-diazepan-2-one
PubChem CID59036733
Molecular FormulaC17H34N2O
Molecular Weight282.47 g/mol
Exact Mass282.27
IUPAC Name5,6-ditert-butyl-1-methyl-3-propyl-1,3-diazepan-2-one
SMILESCCCN1CC(C(C)(C)C)C(C(C)(C)C)CN(C)C1=O
InChIInChI=1S/C17H34N2O/c1-9-10-19-12-14(17(5,6)7)13(16(2,3)4)11-18(8)15(19)20/h13-14H,9-12H2,1-8H3
InChIKeyTYBDUYLAICSAEI-UHFFFAOYSA-N
XLogP4.09
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.47
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 5,6-ditert-butyl-1-methyl-3-propyl-1,3-diazepan-2-one?
The IUPAC name of 5,6-ditert-butyl-1-methyl-3-propyl-1,3-diazepan-2-one (CID 59036733) is 5,6-ditert-butyl-1-methyl-3-propyl-1,3-diazepan-2-one.
What is the SMILES notation for 5,6-ditert-butyl-1-methyl-3-propyl-1,3-diazepan-2-one?
The canonical SMILES for 5,6-ditert-butyl-1-methyl-3-propyl-1,3-diazepan-2-one is CCCN1CC(C(C)(C)C)C(C(C)(C)C)CN(C)C1=O.
What is the InChIKey of 5,6-ditert-butyl-1-methyl-3-propyl-1,3-diazepan-2-one?
The InChIKey is TYBDUYLAICSAEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H34N2O/c1-9-10-19-12-14(17(5,6)7)13(16(2,3)4)11-18(8)15(19)20/h13-14H,9-12H2,1-8H3.
What are the key properties of 5,6-ditert-butyl-1-methyl-3-propyl-1,3-diazepan-2-one?
5,6-ditert-butyl-1-methyl-3-propyl-1,3-diazepan-2-one has a molecular weight of 282.47 g/mol, XLogP of 4.09, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-ditert-butyl-1-methyl-3-propyl-1,3-diazepan-2-one is sourced from PubChem (CID 59036733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).