[4-[2-(1-methylpiperidin-2-yl)-1-phenylethoxy]phenyl] acetate

C22H27NO3 — CID 54137242

IUPAC[4-[2-(1-methylpiperidin-2-yl)-1-phenylethoxy]phenyl] acetate
SMILESCC(=O)Oc1ccc(OC(CC2CCCCN2C)c2ccccc2)cc1
InChIInChI=1S/C22H27NO3/c1-17(24)25-20-11-13-21(14-12-20)26-22(18-8-4-3-5-9-18)16-19-10-6-7-15-23(19)2/h3-5,8-9,11-14,19,22H,6-7,10,15-16H2,1-2H3
InChIKeyNYOZQRCODWAGFO-UHFFFAOYSA-N
MW353.46 g/mol
LogP4.61
Rot. Bonds6

About [4-[2-(1-methylpiperidin-2-yl)-1-phenylethoxy]phenyl] acetate

[4-[2-(1-methylpiperidin-2-yl)-1-phenylethoxy]phenyl] acetate (PubChem CID 54137242) has the molecular formula C22H27NO3 and a molecular weight of 353.46 g/mol. Its IUPAC name is [4-[2-(1-methylpiperidin-2-yl)-1-phenylethoxy]phenyl] acetate.

Molecular Properties

Compound Name[4-[2-(1-methylpiperidin-2-yl)-1-phenylethoxy]phenyl] acetate
PubChem CID54137242
Molecular FormulaC22H27NO3
Molecular Weight353.46 g/mol
Exact Mass353.20
IUPAC Name[4-[2-(1-methylpiperidin-2-yl)-1-phenylethoxy]phenyl] acetate
SMILESCC(=O)Oc1ccc(OC(CC2CCCCN2C)c2ccccc2)cc1
InChIInChI=1S/C22H27NO3/c1-17(24)25-20-11-13-21(14-12-20)26-22(18-8-4-3-5-9-18)16-19-10-6-7-15-23(19)2/h3-5,8-9,11-14,19,22H,6-7,10,15-16H2,1-2H3
InChIKeyNYOZQRCODWAGFO-UHFFFAOYSA-N
XLogP4.61
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.46
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-[2-(1-methylpiperidin-2-yl)-1-phenylethoxy]phenyl] acetate
CID 54224947
2-[2-(4-methoxyphenoxy)-2-phenylethyl]-1-methylpyrrolidine
CID 54181155
6-[2-(1-methylpiperidin-2-yl)-1-phenylethoxy]-3,4-dihydro-2H-naphthalen-1-one
CID 21287349
2-[2-(3,4-dimethoxyphenoxy)-2-phenylethyl]-1-methylpiperidine
CID 23339220
1-methyl-2-[2-phenyl-2-[4-(trifluoromethylsulfanyl)phenoxy]ethyl]pyrrolidine
CID 57037717
2-[2-(2-chlorophenoxy)-2-phenylethyl]-1-methylpiperidine
CID 54501628
(2S)-2-[(2S)-2-(methoxymethoxy)-2-phenylethyl]-1-methylpiperidine
CID 11708725
[4-benzamido-3-[2-(1-methylpiperidin-2-yl)ethyl]phenyl] acetate
CID 20560025
(1R)-2-[(2R)-1-methylpiperidin-2-yl]-1-phenylethanol;hydrochloride
CID 24842687
[(1S)-1-(3-methoxyphenyl)-2-[(2R)-1-methylpyrrolidin-2-yl]ethyl] acetate
CID 90475439
1-methyl-2-[(3E,5Z)-3-methyl-2-phenylhepta-3,5-dienyl]piperidine
CID 146188955
2-(benzhydryloxymethyl)-1-methylpiperidine
CID 23337120

Frequently Asked Questions

What is the IUPAC name of [4-[2-(1-methylpiperidin-2-yl)-1-phenylethoxy]phenyl] acetate?
The IUPAC name of [4-[2-(1-methylpiperidin-2-yl)-1-phenylethoxy]phenyl] acetate (CID 54137242) is [4-[2-(1-methylpiperidin-2-yl)-1-phenylethoxy]phenyl] acetate.
What is the SMILES notation for [4-[2-(1-methylpiperidin-2-yl)-1-phenylethoxy]phenyl] acetate?
The canonical SMILES for [4-[2-(1-methylpiperidin-2-yl)-1-phenylethoxy]phenyl] acetate is CC(=O)Oc1ccc(OC(CC2CCCCN2C)c2ccccc2)cc1.
What is the InChIKey of [4-[2-(1-methylpiperidin-2-yl)-1-phenylethoxy]phenyl] acetate?
The InChIKey is NYOZQRCODWAGFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO3/c1-17(24)25-20-11-13-21(14-12-20)26-22(18-8-4-3-5-9-18)16-19-10-6-7-15-23(19)2/h3-5,8-9,11-14,19,22H,6-7,10,15-16H2,1-2H3.
What are the key properties of [4-[2-(1-methylpiperidin-2-yl)-1-phenylethoxy]phenyl] acetate?
[4-[2-(1-methylpiperidin-2-yl)-1-phenylethoxy]phenyl] acetate has a molecular weight of 353.46 g/mol, XLogP of 4.61, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(1-methylpiperidin-2-yl)-1-phenylethoxy]phenyl] acetate is sourced from PubChem (CID 54137242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).