1-[2-[2-(4-chlorophenoxy)ethoxy]ethyl]piperidin-1-ium

C15H23ClNO2+ — CID 2059414

IUPAC1-[2-[2-(4-chlorophenoxy)ethoxy]ethyl]piperidin-1-ium
SMILESClc1ccc(OCCOCC[NH+]2CCCCC2)cc1
InChIInChI=1S/C15H22ClNO2/c16-14-4-6-15(7-5-14)19-13-12-18-11-10-17-8-2-1-3-9-17/h4-7H,1-3,8-13H2/p+1
InChIKeyJPMNFGDAHMJBLO-UHFFFAOYSA-O
MW284.81 g/mol
LogP1.80
Rot. Bonds7

About 1-[2-[2-(4-chlorophenoxy)ethoxy]ethyl]piperidin-1-ium

1-[2-[2-(4-chlorophenoxy)ethoxy]ethyl]piperidin-1-ium (PubChem CID 2059414) has the molecular formula C15H23ClNO2+ and a molecular weight of 284.81 g/mol. Its IUPAC name is 1-[2-[2-(4-chlorophenoxy)ethoxy]ethyl]piperidin-1-ium.

Molecular Properties

Compound Name1-[2-[2-(4-chlorophenoxy)ethoxy]ethyl]piperidin-1-ium
PubChem CID2059414
Molecular FormulaC15H23ClNO2+
Molecular Weight284.81 g/mol
Exact Mass284.14
IUPAC Name1-[2-[2-(4-chlorophenoxy)ethoxy]ethyl]piperidin-1-ium
SMILESClc1ccc(OCCOCC[NH+]2CCCCC2)cc1
InChIInChI=1S/C15H22ClNO2/c16-14-4-6-15(7-5-14)19-13-12-18-11-10-17-8-2-1-3-9-17/h4-7H,1-3,8-13H2/p+1
InChIKeyJPMNFGDAHMJBLO-UHFFFAOYSA-O
XLogP1.80
TPSA22.90 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.81
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[2-[2-(4-chlorophenoxy)ethoxy]ethyl]-4-methylpiperazine-1,4-diium
CID 2270055
1-[2-[2-(3-methylphenoxy)ethoxy]ethyl]azepan-1-ium
CID 2183757
1-[2-(4-methoxyphenoxy)ethyl]azepan-1-ium
CID 7412859
1-[2-(4-fluorophenoxy)ethyl]pyrrolidin-1-ium
CID 7446273
1-[2-[2-(4-chloronaphthalen-1-yl)oxyethoxy]ethyl]pyrrolidin-1-ium
CID 7241063
4-[2-[2-(4-ethoxyphenoxy)ethoxy]ethyl]morpholin-4-ium
CID 2298140
(3S)-1-[2-[2-(3,4-dichlorophenoxy)ethoxy]ethyl]-3-methylpiperidin-1-ium
CID 2184510
1-[4-(4-chlorophenoxy)butyl]piperazine-1,4-diium
CID 2194944
2-[4-[2-(4-chlorophenoxy)ethyl]piperazine-1,4-diium-1-yl]-N-(4-chlorophenyl)acetamide
CID 9260208
4-(3-piperidin-1-ium-1-ylpropoxy)benzonitrile
CID 6998989
1-[6-(4-fluorophenoxy)hexyl]piperidin-1-ium
CID 2250689
1-[2-(2,4-dichlorophenoxy)ethyl]pyrrolidin-1-ium
CID 7446277

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-(4-chlorophenoxy)ethoxy]ethyl]piperidin-1-ium?
The IUPAC name of 1-[2-[2-(4-chlorophenoxy)ethoxy]ethyl]piperidin-1-ium (CID 2059414) is 1-[2-[2-(4-chlorophenoxy)ethoxy]ethyl]piperidin-1-ium.
What is the SMILES notation for 1-[2-[2-(4-chlorophenoxy)ethoxy]ethyl]piperidin-1-ium?
The canonical SMILES for 1-[2-[2-(4-chlorophenoxy)ethoxy]ethyl]piperidin-1-ium is Clc1ccc(OCCOCC[NH+]2CCCCC2)cc1.
What is the InChIKey of 1-[2-[2-(4-chlorophenoxy)ethoxy]ethyl]piperidin-1-ium?
The InChIKey is JPMNFGDAHMJBLO-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H22ClNO2/c16-14-4-6-15(7-5-14)19-13-12-18-11-10-17-8-2-1-3-9-17/h4-7H,1-3,8-13H2/p+1.
What are the key properties of 1-[2-[2-(4-chlorophenoxy)ethoxy]ethyl]piperidin-1-ium?
1-[2-[2-(4-chlorophenoxy)ethoxy]ethyl]piperidin-1-ium has a molecular weight of 284.81 g/mol, XLogP of 1.80, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-(4-chlorophenoxy)ethoxy]ethyl]piperidin-1-ium is sourced from PubChem (CID 2059414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).