4-amino-7-ethyl-7-methyl-1,4-oxazepan-5-one

C8H16N2O2 — CID 91192626

IUPAC4-amino-7-ethyl-7-methyl-1,4-oxazepan-5-one
SMILESCCC1(C)CC(=O)N(N)CCO1
InChIInChI=1S/C8H16N2O2/c1-3-8(2)6-7(11)10(9)4-5-12-8/h3-6,9H2,1-2H3
InChIKeyOUGLKKIQOMSZMY-UHFFFAOYSA-N
MW172.23 g/mol
LogP0.28
Rot. Bonds1

About 4-amino-7-ethyl-7-methyl-1,4-oxazepan-5-one

4-amino-7-ethyl-7-methyl-1,4-oxazepan-5-one (PubChem CID 91192626) has the molecular formula C8H16N2O2 and a molecular weight of 172.23 g/mol. Its IUPAC name is 4-amino-7-ethyl-7-methyl-1,4-oxazepan-5-one.

Molecular Properties

Compound Name4-amino-7-ethyl-7-methyl-1,4-oxazepan-5-one
PubChem CID91192626
Molecular FormulaC8H16N2O2
Molecular Weight172.23 g/mol
Exact Mass172.12
IUPAC Name4-amino-7-ethyl-7-methyl-1,4-oxazepan-5-one
SMILESCCC1(C)CC(=O)N(N)CCO1
InChIInChI=1S/C8H16N2O2/c1-3-8(2)6-7(11)10(9)4-5-12-8/h3-6,9H2,1-2H3
InChIKeyOUGLKKIQOMSZMY-UHFFFAOYSA-N
XLogP0.28
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.23
LogP ≤ 50.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}

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Related Compounds

4-Amino-7-methyl-7-propan-2-yl-1,4-oxazepan-5-one
CID 91016983

Frequently Asked Questions

What is the IUPAC name of 4-amino-7-ethyl-7-methyl-1,4-oxazepan-5-one?
The IUPAC name of 4-amino-7-ethyl-7-methyl-1,4-oxazepan-5-one (CID 91192626) is 4-amino-7-ethyl-7-methyl-1,4-oxazepan-5-one.
What is the SMILES notation for 4-amino-7-ethyl-7-methyl-1,4-oxazepan-5-one?
The canonical SMILES for 4-amino-7-ethyl-7-methyl-1,4-oxazepan-5-one is CCC1(C)CC(=O)N(N)CCO1.
What is the InChIKey of 4-amino-7-ethyl-7-methyl-1,4-oxazepan-5-one?
The InChIKey is OUGLKKIQOMSZMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N2O2/c1-3-8(2)6-7(11)10(9)4-5-12-8/h3-6,9H2,1-2H3.
What are the key properties of 4-amino-7-ethyl-7-methyl-1,4-oxazepan-5-one?
4-amino-7-ethyl-7-methyl-1,4-oxazepan-5-one has a molecular weight of 172.23 g/mol, XLogP of 0.28, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-7-ethyl-7-methyl-1,4-oxazepan-5-one is sourced from PubChem (CID 91192626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).