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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Related Compounds

1-[1-(2-ethenylphenoxy)ethyl]piperidin-2-one
CID 70232345
1-[(E)-3-phenylprop-2-enyl]azepane
CID 10867670
phenyl-[4-[1-[(E)-3-phenylprop-2-enoxy]ethyl]piperidin-1-yl]methanone
CID 19022848
N-methyl-1-phenyl-1-(3-phenylprop-2-enoxy)propan-2-amine
CID 67312766
1-propan-2-ylazonan-2-one
CID 101216305
1-O-methyl 4-O-[1-(2-oxoazepan-1-yl)ethyl] (Z)-but-2-enedioate
CID 130244827
1-(2-oxoazepan-1-yl)ethyl 2-methylidenebutanoate
CID 134203916
benzyl (2S)-3-methyl-2-(2-oxopiperidin-1-yl)butanoate
CID 130457082
3-(3-phenylprop-2-enoxy)butanenitrile
CID 114995118
[(E)-3-benzhydryloxyprop-1-enyl]benzene
CID 11197353
1-[1-[4-(aminomethyl)phenyl]ethyl]piperidin-2-one
CID 54936358
1-(3-hydroxy-3-phenylpropyl)azocan-2-one
CID 116693124

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).