[1-[1-[3-(4-chlorophenoxy)phenyl]ethyl]piperidin-4-yl] N-methylcarbamate

C21H25ClN2O3 — CID 91525854

IUPAC[1-[1-[3-(4-chlorophenoxy)phenyl]ethyl]piperidin-4-yl] N-methylcarbamate
SMILESCNC(=O)OC1CCN(C(C)c2cccc(Oc3ccc(Cl)cc3)c2)CC1
InChIInChI=1S/C21H25ClN2O3/c1-15(24-12-10-19(11-13-24)27-21(25)23-2)16-4-3-5-20(14-16)26-18-8-6-17(22)7-9-18/h3-9,14-15,19H,10-13H2,1-2H3,(H,23,25)
InChIKeyGHFXDOZOSYJTSG-UHFFFAOYSA-N
MW388.90 g/mol
LogP5.01
Rot. Bonds5

About [1-[1-[3-(4-chlorophenoxy)phenyl]ethyl]piperidin-4-yl] N-methylcarbamate

[1-[1-[3-(4-chlorophenoxy)phenyl]ethyl]piperidin-4-yl] N-methylcarbamate (PubChem CID 91525854) has the molecular formula C21H25ClN2O3 and a molecular weight of 388.90 g/mol. Its IUPAC name is [1-[1-[3-(4-chlorophenoxy)phenyl]ethyl]piperidin-4-yl] N-methylcarbamate.

Molecular Properties

Compound Name[1-[1-[3-(4-chlorophenoxy)phenyl]ethyl]piperidin-4-yl] N-methylcarbamate
PubChem CID91525854
Molecular FormulaC21H25ClN2O3
Molecular Weight388.90 g/mol
Exact Mass388.16
IUPAC Name[1-[1-[3-(4-chlorophenoxy)phenyl]ethyl]piperidin-4-yl] N-methylcarbamate
SMILESCNC(=O)OC1CCN(C(C)c2cccc(Oc3ccc(Cl)cc3)c2)CC1
InChIInChI=1S/C21H25ClN2O3/c1-15(24-12-10-19(11-13-24)27-21(25)23-2)16-4-3-5-20(14-16)26-18-8-6-17(22)7-9-18/h3-9,14-15,19H,10-13H2,1-2H3,(H,23,25)
InChIKeyGHFXDOZOSYJTSG-UHFFFAOYSA-N
XLogP5.01
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.90
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [1-[1-[3-(4-chlorophenoxy)phenyl]ethyl]piperidin-4-yl] N-methylcarbamate?
The IUPAC name of [1-[1-[3-(4-chlorophenoxy)phenyl]ethyl]piperidin-4-yl] N-methylcarbamate (CID 91525854) is [1-[1-[3-(4-chlorophenoxy)phenyl]ethyl]piperidin-4-yl] N-methylcarbamate.
What is the SMILES notation for [1-[1-[3-(4-chlorophenoxy)phenyl]ethyl]piperidin-4-yl] N-methylcarbamate?
The canonical SMILES for [1-[1-[3-(4-chlorophenoxy)phenyl]ethyl]piperidin-4-yl] N-methylcarbamate is CNC(=O)OC1CCN(C(C)c2cccc(Oc3ccc(Cl)cc3)c2)CC1.
What is the InChIKey of [1-[1-[3-(4-chlorophenoxy)phenyl]ethyl]piperidin-4-yl] N-methylcarbamate?
The InChIKey is GHFXDOZOSYJTSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN2O3/c1-15(24-12-10-19(11-13-24)27-21(25)23-2)16-4-3-5-20(14-16)26-18-8-6-17(22)7-9-18/h3-9,14-15,19H,10-13H2,1-2H3,(H,23,25).
What are the key properties of [1-[1-[3-(4-chlorophenoxy)phenyl]ethyl]piperidin-4-yl] N-methylcarbamate?
[1-[1-[3-(4-chlorophenoxy)phenyl]ethyl]piperidin-4-yl] N-methylcarbamate has a molecular weight of 388.90 g/mol, XLogP of 5.01, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[1-[3-(4-chlorophenoxy)phenyl]ethyl]piperidin-4-yl] N-methylcarbamate is sourced from PubChem (CID 91525854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).