1-[1-(3-phenylprop-2-enoxy)ethyl]azepan-2-one

C17H23NO2 — CID 123761269

IUPAC1-[1-(3-phenylprop-2-enoxy)ethyl]azepan-2-one
SMILESCC(OCC=Cc1ccccc1)N1CCCCCC1=O
InChIInChI=1S/C17H23NO2/c1-15(18-13-7-3-6-12-17(18)19)20-14-8-11-16-9-4-2-5-10-16/h2,4-5,8-11,15H,3,6-7,12-14H2,1H3
InChIKeyUGWZXINASABDQM-UHFFFAOYSA-N
MW273.38 g/mol
LogP3.46
Rot. Bonds5

About 1-[1-(3-phenylprop-2-enoxy)ethyl]azepan-2-one

1-[1-(3-phenylprop-2-enoxy)ethyl]azepan-2-one (PubChem CID 123761269) has the molecular formula C17H23NO2 and a molecular weight of 273.38 g/mol. Its IUPAC name is 1-[1-(3-phenylprop-2-enoxy)ethyl]azepan-2-one.

Molecular Properties

Compound Name1-[1-(3-phenylprop-2-enoxy)ethyl]azepan-2-one
PubChem CID123761269
Molecular FormulaC17H23NO2
Molecular Weight273.38 g/mol
Exact Mass273.17
IUPAC Name1-[1-(3-phenylprop-2-enoxy)ethyl]azepan-2-one
SMILESCC(OCC=Cc1ccccc1)N1CCCCCC1=O
InChIInChI=1S/C17H23NO2/c1-15(18-13-7-3-6-12-17(18)19)20-14-8-11-16-9-4-2-5-10-16/h2,4-5,8-11,15H,3,6-7,12-14H2,1H3
InChIKeyUGWZXINASABDQM-UHFFFAOYSA-N
XLogP3.46
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.38
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(3-phenylprop-2-enoxy)ethyl]azepan-2-one?
The IUPAC name of 1-[1-(3-phenylprop-2-enoxy)ethyl]azepan-2-one (CID 123761269) is 1-[1-(3-phenylprop-2-enoxy)ethyl]azepan-2-one.
What is the SMILES notation for 1-[1-(3-phenylprop-2-enoxy)ethyl]azepan-2-one?
The canonical SMILES for 1-[1-(3-phenylprop-2-enoxy)ethyl]azepan-2-one is CC(OCC=Cc1ccccc1)N1CCCCCC1=O.
What is the InChIKey of 1-[1-(3-phenylprop-2-enoxy)ethyl]azepan-2-one?
The InChIKey is UGWZXINASABDQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO2/c1-15(18-13-7-3-6-12-17(18)19)20-14-8-11-16-9-4-2-5-10-16/h2,4-5,8-11,15H,3,6-7,12-14H2,1H3.
What are the key properties of 1-[1-(3-phenylprop-2-enoxy)ethyl]azepan-2-one?
1-[1-(3-phenylprop-2-enoxy)ethyl]azepan-2-one has a molecular weight of 273.38 g/mol, XLogP of 3.46, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3-phenylprop-2-enoxy)ethyl]azepan-2-one is sourced from PubChem (CID 123761269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).