3,3,6,6-tetramethyl-4-propyl-1,4-diazepan-5-one

C12H24N2O — CID 117023521

IUPAC3,3,6,6-tetramethyl-4-propyl-1,4-diazepan-5-one
SMILESCCCN1C(=O)C(C)(C)CNCC1(C)C
InChIInChI=1S/C12H24N2O/c1-6-7-14-10(15)11(2,3)8-13-9-12(14,4)5/h13H,6-9H2,1-5H3
InChIKeyJYAQLGLHWYXRMM-UHFFFAOYSA-N
MW212.34 g/mol
LogP1.63
Rot. Bonds2

About 3,3,6,6-tetramethyl-4-propyl-1,4-diazepan-5-one

3,3,6,6-tetramethyl-4-propyl-1,4-diazepan-5-one (PubChem CID 117023521) has the molecular formula C12H24N2O and a molecular weight of 212.34 g/mol. Its IUPAC name is 3,3,6,6-tetramethyl-4-propyl-1,4-diazepan-5-one.

Molecular Properties

Compound Name3,3,6,6-tetramethyl-4-propyl-1,4-diazepan-5-one
PubChem CID117023521
Molecular FormulaC12H24N2O
Molecular Weight212.34 g/mol
Exact Mass212.19
IUPAC Name3,3,6,6-tetramethyl-4-propyl-1,4-diazepan-5-one
SMILESCCCN1C(=O)C(C)(C)CNCC1(C)C
InChIInChI=1S/C12H24N2O/c1-6-7-14-10(15)11(2,3)8-13-9-12(14,4)5/h13H,6-9H2,1-5H3
InChIKeyJYAQLGLHWYXRMM-UHFFFAOYSA-N
XLogP1.63
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.34
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,3,6,6-tetramethyl-4-propyl-1,4-diazepan-5-one?
The IUPAC name of 3,3,6,6-tetramethyl-4-propyl-1,4-diazepan-5-one (CID 117023521) is 3,3,6,6-tetramethyl-4-propyl-1,4-diazepan-5-one.
What is the SMILES notation for 3,3,6,6-tetramethyl-4-propyl-1,4-diazepan-5-one?
The canonical SMILES for 3,3,6,6-tetramethyl-4-propyl-1,4-diazepan-5-one is CCCN1C(=O)C(C)(C)CNCC1(C)C.
What is the InChIKey of 3,3,6,6-tetramethyl-4-propyl-1,4-diazepan-5-one?
The InChIKey is JYAQLGLHWYXRMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2O/c1-6-7-14-10(15)11(2,3)8-13-9-12(14,4)5/h13H,6-9H2,1-5H3.
What are the key properties of 3,3,6,6-tetramethyl-4-propyl-1,4-diazepan-5-one?
3,3,6,6-tetramethyl-4-propyl-1,4-diazepan-5-one has a molecular weight of 212.34 g/mol, XLogP of 1.63, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,6,6-tetramethyl-4-propyl-1,4-diazepan-5-one is sourced from PubChem (CID 117023521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).