1-[6-(4-chloro-3-ethylphenoxy)hexyl]-4-methylpiperidine

C20H32ClNO — CID 2364403

IUPAC1-[6-(4-chloro-3-ethylphenoxy)hexyl]-4-methylpiperidine
SMILESCCc1cc(OCCCCCCN2CCC(C)CC2)ccc1Cl
InChIInChI=1S/C20H32ClNO/c1-3-18-16-19(8-9-20(18)21)23-15-7-5-4-6-12-22-13-10-17(2)11-14-22/h8-9,16-17H,3-7,10-15H2,1-2H3
InChIKeyYQKWHVPVFHJXNL-UHFFFAOYSA-N
MW337.94 g/mol
LogP5.57
Rot. Bonds9

About 1-[6-(4-chloro-3-ethylphenoxy)hexyl]-4-methylpiperidine

1-[6-(4-chloro-3-ethylphenoxy)hexyl]-4-methylpiperidine (PubChem CID 2364403) has the molecular formula C20H32ClNO and a molecular weight of 337.94 g/mol. Its IUPAC name is 1-[6-(4-chloro-3-ethylphenoxy)hexyl]-4-methylpiperidine.

Molecular Properties

Compound Name1-[6-(4-chloro-3-ethylphenoxy)hexyl]-4-methylpiperidine
PubChem CID2364403
Molecular FormulaC20H32ClNO
Molecular Weight337.94 g/mol
Exact Mass337.22
IUPAC Name1-[6-(4-chloro-3-ethylphenoxy)hexyl]-4-methylpiperidine
SMILESCCc1cc(OCCCCCCN2CCC(C)CC2)ccc1Cl
InChIInChI=1S/C20H32ClNO/c1-3-18-16-19(8-9-20(18)21)23-15-7-5-4-6-12-22-13-10-17(2)11-14-22/h8-9,16-17H,3-7,10-15H2,1-2H3
InChIKeyYQKWHVPVFHJXNL-UHFFFAOYSA-N
XLogP5.57
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500337.94
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[6-(4-chloro-3-ethylphenoxy)hexyl]-4-methylpiperidine?
The IUPAC name of 1-[6-(4-chloro-3-ethylphenoxy)hexyl]-4-methylpiperidine (CID 2364403) is 1-[6-(4-chloro-3-ethylphenoxy)hexyl]-4-methylpiperidine.
What is the SMILES notation for 1-[6-(4-chloro-3-ethylphenoxy)hexyl]-4-methylpiperidine?
The canonical SMILES for 1-[6-(4-chloro-3-ethylphenoxy)hexyl]-4-methylpiperidine is CCc1cc(OCCCCCCN2CCC(C)CC2)ccc1Cl.
What is the InChIKey of 1-[6-(4-chloro-3-ethylphenoxy)hexyl]-4-methylpiperidine?
The InChIKey is YQKWHVPVFHJXNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32ClNO/c1-3-18-16-19(8-9-20(18)21)23-15-7-5-4-6-12-22-13-10-17(2)11-14-22/h8-9,16-17H,3-7,10-15H2,1-2H3.
What are the key properties of 1-[6-(4-chloro-3-ethylphenoxy)hexyl]-4-methylpiperidine?
1-[6-(4-chloro-3-ethylphenoxy)hexyl]-4-methylpiperidine has a molecular weight of 337.94 g/mol, XLogP of 5.57, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(4-chloro-3-ethylphenoxy)hexyl]-4-methylpiperidine is sourced from PubChem (CID 2364403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).