4-butan-2-yl-3,3,6,6-tetramethyl-1,4-diazepan-5-one

C13H26N2O — CID 117023527

IUPAC4-butan-2-yl-3,3,6,6-tetramethyl-1,4-diazepan-5-one
SMILESCCC(C)N1C(=O)C(C)(C)CNCC1(C)C
InChIInChI=1S/C13H26N2O/c1-7-10(2)15-11(16)12(3,4)8-14-9-13(15,5)6/h10,14H,7-9H2,1-6H3
InChIKeyVODWOOYYDUBUAE-UHFFFAOYSA-N
MW226.36 g/mol
LogP2.02
Rot. Bonds2

About 4-butan-2-yl-3,3,6,6-tetramethyl-1,4-diazepan-5-one

4-butan-2-yl-3,3,6,6-tetramethyl-1,4-diazepan-5-one (PubChem CID 117023527) has the molecular formula C13H26N2O and a molecular weight of 226.36 g/mol. Its IUPAC name is 4-butan-2-yl-3,3,6,6-tetramethyl-1,4-diazepan-5-one.

Molecular Properties

Compound Name4-butan-2-yl-3,3,6,6-tetramethyl-1,4-diazepan-5-one
PubChem CID117023527
Molecular FormulaC13H26N2O
Molecular Weight226.36 g/mol
Exact Mass226.20
IUPAC Name4-butan-2-yl-3,3,6,6-tetramethyl-1,4-diazepan-5-one
SMILESCCC(C)N1C(=O)C(C)(C)CNCC1(C)C
InChIInChI=1S/C13H26N2O/c1-7-10(2)15-11(16)12(3,4)8-14-9-13(15,5)6/h10,14H,7-9H2,1-6H3
InChIKeyVODWOOYYDUBUAE-UHFFFAOYSA-N
XLogP2.02
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.36
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-butan-2-yl-3,3,6,6-tetramethyl-1,4-diazepan-5-one?
The IUPAC name of 4-butan-2-yl-3,3,6,6-tetramethyl-1,4-diazepan-5-one (CID 117023527) is 4-butan-2-yl-3,3,6,6-tetramethyl-1,4-diazepan-5-one.
What is the SMILES notation for 4-butan-2-yl-3,3,6,6-tetramethyl-1,4-diazepan-5-one?
The canonical SMILES for 4-butan-2-yl-3,3,6,6-tetramethyl-1,4-diazepan-5-one is CCC(C)N1C(=O)C(C)(C)CNCC1(C)C.
What is the InChIKey of 4-butan-2-yl-3,3,6,6-tetramethyl-1,4-diazepan-5-one?
The InChIKey is VODWOOYYDUBUAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2O/c1-7-10(2)15-11(16)12(3,4)8-14-9-13(15,5)6/h10,14H,7-9H2,1-6H3.
What are the key properties of 4-butan-2-yl-3,3,6,6-tetramethyl-1,4-diazepan-5-one?
4-butan-2-yl-3,3,6,6-tetramethyl-1,4-diazepan-5-one has a molecular weight of 226.36 g/mol, XLogP of 2.02, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butan-2-yl-3,3,6,6-tetramethyl-1,4-diazepan-5-one is sourced from PubChem (CID 117023527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).