2,7-diethyl-2,3,7-trimethyl-1,4-diazepan-5-one

C12H24N2O — CID 70590079

IUPAC2,7-diethyl-2,3,7-trimethyl-1,4-diazepan-5-one
SMILESCCC1(C)CC(=O)NC(C)C(C)(CC)N1
InChIInChI=1S/C12H24N2O/c1-6-11(4)8-10(15)13-9(3)12(5,7-2)14-11/h9,14H,6-8H2,1-5H3,(H,13,15)
InChIKeyLGEZAGOGHNCSJU-UHFFFAOYSA-N
MW212.34 g/mol
LogP1.82
Rot. Bonds2

About 2,7-diethyl-2,3,7-trimethyl-1,4-diazepan-5-one

2,7-diethyl-2,3,7-trimethyl-1,4-diazepan-5-one (PubChem CID 70590079) has the molecular formula C12H24N2O and a molecular weight of 212.34 g/mol. Its IUPAC name is 2,7-diethyl-2,3,7-trimethyl-1,4-diazepan-5-one.

Molecular Properties

Compound Name2,7-diethyl-2,3,7-trimethyl-1,4-diazepan-5-one
PubChem CID70590079
Molecular FormulaC12H24N2O
Molecular Weight212.34 g/mol
Exact Mass212.19
IUPAC Name2,7-diethyl-2,3,7-trimethyl-1,4-diazepan-5-one
SMILESCCC1(C)CC(=O)NC(C)C(C)(CC)N1
InChIInChI=1S/C12H24N2O/c1-6-11(4)8-10(15)13-9(3)12(5,7-2)14-11/h9,14H,6-8H2,1-5H3,(H,13,15)
InChIKeyLGEZAGOGHNCSJU-UHFFFAOYSA-N
XLogP1.82
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.34
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,7-diethyl-2,3,7-trimethyl-1,4-diazepan-5-one?
The IUPAC name of 2,7-diethyl-2,3,7-trimethyl-1,4-diazepan-5-one (CID 70590079) is 2,7-diethyl-2,3,7-trimethyl-1,4-diazepan-5-one.
What is the SMILES notation for 2,7-diethyl-2,3,7-trimethyl-1,4-diazepan-5-one?
The canonical SMILES for 2,7-diethyl-2,3,7-trimethyl-1,4-diazepan-5-one is CCC1(C)CC(=O)NC(C)C(C)(CC)N1.
What is the InChIKey of 2,7-diethyl-2,3,7-trimethyl-1,4-diazepan-5-one?
The InChIKey is LGEZAGOGHNCSJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2O/c1-6-11(4)8-10(15)13-9(3)12(5,7-2)14-11/h9,14H,6-8H2,1-5H3,(H,13,15).
What are the key properties of 2,7-diethyl-2,3,7-trimethyl-1,4-diazepan-5-one?
2,7-diethyl-2,3,7-trimethyl-1,4-diazepan-5-one has a molecular weight of 212.34 g/mol, XLogP of 1.82, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-diethyl-2,3,7-trimethyl-1,4-diazepan-5-one is sourced from PubChem (CID 70590079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).