[2-(azepan-1-yl)-1-phenylethyl] acetate

C16H23NO2 — CID 3115187

IUPAC[2-(azepan-1-yl)-1-phenylethyl] acetate
SMILESCC(=O)OC(CN1CCCCCC1)c1ccccc1
InChIInChI=1S/C16H23NO2/c1-14(18)19-16(15-9-5-4-6-10-15)13-17-11-7-2-3-8-12-17/h4-6,9-10,16H,2-3,7-8,11-13H2,1H3
InChIKeyVNLLSKYYPKKGSJ-UHFFFAOYSA-N
MW261.37 g/mol
LogP3.17
Rot. Bonds4

About [2-(azepan-1-yl)-1-phenylethyl] acetate

[2-(azepan-1-yl)-1-phenylethyl] acetate (PubChem CID 3115187) has the molecular formula C16H23NO2 and a molecular weight of 261.37 g/mol. Its IUPAC name is [2-(azepan-1-yl)-1-phenylethyl] acetate.

Molecular Properties

Compound Name[2-(azepan-1-yl)-1-phenylethyl] acetate
PubChem CID3115187
Molecular FormulaC16H23NO2
Molecular Weight261.37 g/mol
Exact Mass261.17
IUPAC Name[2-(azepan-1-yl)-1-phenylethyl] acetate
SMILESCC(=O)OC(CN1CCCCCC1)c1ccccc1
InChIInChI=1S/C16H23NO2/c1-14(18)19-16(15-9-5-4-6-10-15)13-17-11-7-2-3-8-12-17/h4-6,9-10,16H,2-3,7-8,11-13H2,1H3
InChIKeyVNLLSKYYPKKGSJ-UHFFFAOYSA-N
XLogP3.17
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.37
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[2-[4-(2-acetyloxy-2-phenylethyl)piperazin-1-yl]-1-phenylethyl] acetate
CID 22297806
[(1S)-1-phenyl-2-piperidin-1-ylethyl] benzoate
CID 177441507
[(1R)-1-(4-methylsulfonylphenyl)-2-(4-phenylpiperazin-1-yl)ethyl] acetate
CID 95243356
1-[2-[(2-methylpropan-2-yl)oxy]-2-phenylethyl]pyrrolidine
CID 58172305
2-phenyl-3-piperidin-1-ylpropanoic acid;hydrochloride
CID 67449753
[(1R)-2-[(3S,4S)-4-(2-benzhydryloxyethyl)-3-hydroxypiperidin-1-yl]-1-phenylethyl] acetate
CID 69229598
[2-[4-(2-benzhydryloxyethyl)-3-hydroxypiperidin-1-yl]-1-phenylethyl] acetate
CID 69229771
[(1R)-2-methoxy-1-phenylethyl] acetate
CID 101055201
[1-phenyl-2-(propan-2-ylamino)ethyl] acetate
CID 54509010
(2-imidazol-1-yl-1-phenylethyl) acetate
CID 3242727
[2-[acetyl(cyclohexyl)amino]-1-phenylethyl] acetate
CID 4079034
2-phenyl-3-pyrrolidin-1-ylpropanoic acid;hydrochloride
CID 119031136

Frequently Asked Questions

What is the IUPAC name of [2-(azepan-1-yl)-1-phenylethyl] acetate?
The IUPAC name of [2-(azepan-1-yl)-1-phenylethyl] acetate (CID 3115187) is [2-(azepan-1-yl)-1-phenylethyl] acetate.
What is the SMILES notation for [2-(azepan-1-yl)-1-phenylethyl] acetate?
The canonical SMILES for [2-(azepan-1-yl)-1-phenylethyl] acetate is CC(=O)OC(CN1CCCCCC1)c1ccccc1.
What is the InChIKey of [2-(azepan-1-yl)-1-phenylethyl] acetate?
The InChIKey is VNLLSKYYPKKGSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO2/c1-14(18)19-16(15-9-5-4-6-10-15)13-17-11-7-2-3-8-12-17/h4-6,9-10,16H,2-3,7-8,11-13H2,1H3.
What are the key properties of [2-(azepan-1-yl)-1-phenylethyl] acetate?
[2-(azepan-1-yl)-1-phenylethyl] acetate has a molecular weight of 261.37 g/mol, XLogP of 3.17, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(azepan-1-yl)-1-phenylethyl] acetate is sourced from PubChem (CID 3115187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).