3-[ethenyl(propan-2-yl)amino]azepan-4-one

C11H20N2O — CID 155699816

IUPAC3-[ethenyl(propan-2-yl)amino]azepan-4-one
SMILESC=CN(C(C)C)C1CNCCCC1=O
InChIInChI=1S/C11H20N2O/c1-4-13(9(2)3)10-8-12-7-5-6-11(10)14/h4,9-10,12H,1,5-8H2,2-3H3
InChIKeyXGPKPVGCUYKQPQ-UHFFFAOYSA-N
MW196.29 g/mol
LogP1.16
Rot. Bonds3

About 3-[ethenyl(propan-2-yl)amino]azepan-4-one

3-[ethenyl(propan-2-yl)amino]azepan-4-one (PubChem CID 155699816) has the molecular formula C11H20N2O and a molecular weight of 196.29 g/mol. Its IUPAC name is 3-[ethenyl(propan-2-yl)amino]azepan-4-one.

Molecular Properties

Compound Name3-[ethenyl(propan-2-yl)amino]azepan-4-one
PubChem CID155699816
Molecular FormulaC11H20N2O
Molecular Weight196.29 g/mol
Exact Mass196.16
IUPAC Name3-[ethenyl(propan-2-yl)amino]azepan-4-one
SMILESC=CN(C(C)C)C1CNCCCC1=O
InChIInChI=1S/C11H20N2O/c1-4-13(9(2)3)10-8-12-7-5-6-11(10)14/h4,9-10,12H,1,5-8H2,2-3H3
InChIKeyXGPKPVGCUYKQPQ-UHFFFAOYSA-N
XLogP1.16
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.29
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[ethenyl(propan-2-yl)amino]azepan-4-one?
The IUPAC name of 3-[ethenyl(propan-2-yl)amino]azepan-4-one (CID 155699816) is 3-[ethenyl(propan-2-yl)amino]azepan-4-one.
What is the SMILES notation for 3-[ethenyl(propan-2-yl)amino]azepan-4-one?
The canonical SMILES for 3-[ethenyl(propan-2-yl)amino]azepan-4-one is C=CN(C(C)C)C1CNCCCC1=O.
What is the InChIKey of 3-[ethenyl(propan-2-yl)amino]azepan-4-one?
The InChIKey is XGPKPVGCUYKQPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O/c1-4-13(9(2)3)10-8-12-7-5-6-11(10)14/h4,9-10,12H,1,5-8H2,2-3H3.
What are the key properties of 3-[ethenyl(propan-2-yl)amino]azepan-4-one?
3-[ethenyl(propan-2-yl)amino]azepan-4-one has a molecular weight of 196.29 g/mol, XLogP of 1.16, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[ethenyl(propan-2-yl)amino]azepan-4-one is sourced from PubChem (CID 155699816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).