1-[2-[4-[(3-chlorophenyl)-thiophen-2-ylmethyl]phenoxy]ethyl]piperidine

C24H26ClNOS — CID 118734880

IUPAC1-[2-[4-[(3-chlorophenyl)-thiophen-2-ylmethyl]phenoxy]ethyl]piperidine
SMILESClc1cccc(C(c2ccc(OCCN3CCCCC3)cc2)c2cccs2)c1
InChIInChI=1S/C24H26ClNOS/c25-21-7-4-6-20(18-21)24(23-8-5-17-28-23)19-9-11-22(12-10-19)27-16-15-26-13-2-1-3-14-26/h4-12,17-18,24H,1-3,13-16H2
InChIKeyBXDNADUQMLIFKB-UHFFFAOYSA-N
MW412.00 g/mol
LogP6.45
Rot. Bonds7

About 1-[2-[4-[(3-chlorophenyl)-thiophen-2-ylmethyl]phenoxy]ethyl]piperidine

1-[2-[4-[(3-chlorophenyl)-thiophen-2-ylmethyl]phenoxy]ethyl]piperidine (PubChem CID 118734880) has the molecular formula C24H26ClNOS and a molecular weight of 412.00 g/mol. Its IUPAC name is 1-[2-[4-[(3-chlorophenyl)-thiophen-2-ylmethyl]phenoxy]ethyl]piperidine.

Molecular Properties

Compound Name1-[2-[4-[(3-chlorophenyl)-thiophen-2-ylmethyl]phenoxy]ethyl]piperidine
PubChem CID118734880
Molecular FormulaC24H26ClNOS
Molecular Weight412.00 g/mol
Exact Mass411.14
IUPAC Name1-[2-[4-[(3-chlorophenyl)-thiophen-2-ylmethyl]phenoxy]ethyl]piperidine
SMILESClc1cccc(C(c2ccc(OCCN3CCCCC3)cc2)c2cccs2)c1
InChIInChI=1S/C24H26ClNOS/c25-21-7-4-6-20(18-21)24(23-8-5-17-28-23)19-9-11-22(12-10-19)27-16-15-26-13-2-1-3-14-26/h4-12,17-18,24H,1-3,13-16H2
InChIKeyBXDNADUQMLIFKB-UHFFFAOYSA-N
XLogP6.45
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.00
LogP ≤ 56.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-[(3-chlorophenyl)-thiophen-2-ylmethyl]phenoxy]ethyl]piperidine?
The IUPAC name of 1-[2-[4-[(3-chlorophenyl)-thiophen-2-ylmethyl]phenoxy]ethyl]piperidine (CID 118734880) is 1-[2-[4-[(3-chlorophenyl)-thiophen-2-ylmethyl]phenoxy]ethyl]piperidine.
What is the SMILES notation for 1-[2-[4-[(3-chlorophenyl)-thiophen-2-ylmethyl]phenoxy]ethyl]piperidine?
The canonical SMILES for 1-[2-[4-[(3-chlorophenyl)-thiophen-2-ylmethyl]phenoxy]ethyl]piperidine is Clc1cccc(C(c2ccc(OCCN3CCCCC3)cc2)c2cccs2)c1.
What is the InChIKey of 1-[2-[4-[(3-chlorophenyl)-thiophen-2-ylmethyl]phenoxy]ethyl]piperidine?
The InChIKey is BXDNADUQMLIFKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClNOS/c25-21-7-4-6-20(18-21)24(23-8-5-17-28-23)19-9-11-22(12-10-19)27-16-15-26-13-2-1-3-14-26/h4-12,17-18,24H,1-3,13-16H2.
What are the key properties of 1-[2-[4-[(3-chlorophenyl)-thiophen-2-ylmethyl]phenoxy]ethyl]piperidine?
1-[2-[4-[(3-chlorophenyl)-thiophen-2-ylmethyl]phenoxy]ethyl]piperidine has a molecular weight of 412.00 g/mol, XLogP of 6.45, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-[(3-chlorophenyl)-thiophen-2-ylmethyl]phenoxy]ethyl]piperidine is sourced from PubChem (CID 118734880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).