4-[2-(3,4-dichlorophenoxy)ethyl]-1-(5-piperidin-1-ylpentyl)piperidine

C23H36Cl2N2O — CID 57295773

IUPAC4-[2-(3,4-dichlorophenoxy)ethyl]-1-(5-piperidin-1-ylpentyl)piperidine
SMILESClc1ccc(OCCC2CCN(CCCCCN3CCCCC3)CC2)cc1Cl
InChIInChI=1S/C23H36Cl2N2O/c24-22-8-7-21(19-23(22)25)28-18-11-20-9-16-27(17-10-20)15-6-2-5-14-26-12-3-1-4-13-26/h7-8,19-20H,1-6,9-18H2
InChIKeyRHEJSXDCAIAVLS-UHFFFAOYSA-N
MW427.46 g/mol
LogP6.13
Rot. Bonds10

About 4-[2-(3,4-dichlorophenoxy)ethyl]-1-(5-piperidin-1-ylpentyl)piperidine

4-[2-(3,4-dichlorophenoxy)ethyl]-1-(5-piperidin-1-ylpentyl)piperidine (PubChem CID 57295773) has the molecular formula C23H36Cl2N2O and a molecular weight of 427.46 g/mol. Its IUPAC name is 4-[2-(3,4-dichlorophenoxy)ethyl]-1-(5-piperidin-1-ylpentyl)piperidine.

Molecular Properties

Compound Name4-[2-(3,4-dichlorophenoxy)ethyl]-1-(5-piperidin-1-ylpentyl)piperidine
PubChem CID57295773
Molecular FormulaC23H36Cl2N2O
Molecular Weight427.46 g/mol
Exact Mass426.22
IUPAC Name4-[2-(3,4-dichlorophenoxy)ethyl]-1-(5-piperidin-1-ylpentyl)piperidine
SMILESClc1ccc(OCCC2CCN(CCCCCN3CCCCC3)CC2)cc1Cl
InChIInChI=1S/C23H36Cl2N2O/c24-22-8-7-21(19-23(22)25)28-18-11-20-9-16-27(17-10-20)15-6-2-5-14-26-12-3-1-4-13-26/h7-8,19-20H,1-6,9-18H2
InChIKeyRHEJSXDCAIAVLS-UHFFFAOYSA-N
XLogP6.13
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.46
LogP ≤ 56.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[5-(4-Chlorophenoxy)pentyl]piperidine
CID 2843471
1-[2-(4-Chlorophenoxy)ethyl]-4-methylpiperidine;hydrochloride
CID 45260623
1-[3-(4-Chlorophenoxy)propyl]-4-methylpiperidine;hydrochloride
CID 45264579
1-[6-(3-Chlorophenoxy)hexyl]piperidine
CID 2057716
1-[6-(4-Chlorophenoxy)hexyl]piperidine
CID 2057867
4-[(4-Chlorophenoxy)methyl]-1-(cyclopropylmethyl)piperidine;hydrochloride
CID 10381018
1-(Cyclopropylmethyl)-4-[(3,4-dichlorophenoxy)methyl]piperidine;hydrochloride
CID 10383266
4-[2-(3,4-Dichlorophenoxy)ethyl]-1-[7-[4-[2-(3,4-dichlorophenoxy)ethyl]piperidin-1-yl]heptyl]piperidine;hydrochloride
CID 44533060
1-[3-(4-Chlorophenoxy)propyl]-4-piperidino-piperidine
CID 44563702
1-[(2S)-2-(4-chlorophenoxy)propyl]-4-methylpiperidine;hydrochloride
CID 45260579
1-[(2R)-4-(4-chlorophenoxy)butan-2-yl]-4-methylpiperidine;hydrochloride
CID 45260581
1-[(2R)-2-(4-chlorophenoxy)propyl]-4-methylpiperidine;hydrochloride
CID 45260591

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3,4-dichlorophenoxy)ethyl]-1-(5-piperidin-1-ylpentyl)piperidine?
The IUPAC name of 4-[2-(3,4-dichlorophenoxy)ethyl]-1-(5-piperidin-1-ylpentyl)piperidine (CID 57295773) is 4-[2-(3,4-dichlorophenoxy)ethyl]-1-(5-piperidin-1-ylpentyl)piperidine.
What is the SMILES notation for 4-[2-(3,4-dichlorophenoxy)ethyl]-1-(5-piperidin-1-ylpentyl)piperidine?
The canonical SMILES for 4-[2-(3,4-dichlorophenoxy)ethyl]-1-(5-piperidin-1-ylpentyl)piperidine is Clc1ccc(OCCC2CCN(CCCCCN3CCCCC3)CC2)cc1Cl.
What is the InChIKey of 4-[2-(3,4-dichlorophenoxy)ethyl]-1-(5-piperidin-1-ylpentyl)piperidine?
The InChIKey is RHEJSXDCAIAVLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36Cl2N2O/c24-22-8-7-21(19-23(22)25)28-18-11-20-9-16-27(17-10-20)15-6-2-5-14-26-12-3-1-4-13-26/h7-8,19-20H,1-6,9-18H2.
What are the key properties of 4-[2-(3,4-dichlorophenoxy)ethyl]-1-(5-piperidin-1-ylpentyl)piperidine?
4-[2-(3,4-dichlorophenoxy)ethyl]-1-(5-piperidin-1-ylpentyl)piperidine has a molecular weight of 427.46 g/mol, XLogP of 6.13, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3,4-dichlorophenoxy)ethyl]-1-(5-piperidin-1-ylpentyl)piperidine is sourced from PubChem (CID 57295773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).