1-[2-(3-methoxyphenoxy)ethyl]piperazine-1,4-diium

C13H22N2O2+2 — CID 6939219

IUPAC1-[2-(3-methoxyphenoxy)ethyl]piperazine-1,4-diium
SMILESCOc1cccc(OCC[NH+]2CC[NH2+]CC2)c1
InChIInChI=1S/C13H20N2O2/c1-16-12-3-2-4-13(11-12)17-10-9-15-7-5-14-6-8-15/h2-4,11,14H,5-10H2,1H3/p+2
InChIKeyRKKDHOAVZQZXCE-UHFFFAOYSA-P
MW238.33 g/mol
LogP-1.46
Rot. Bonds5

About 1-[2-(3-methoxyphenoxy)ethyl]piperazine-1,4-diium

1-[2-(3-methoxyphenoxy)ethyl]piperazine-1,4-diium (PubChem CID 6939219) has the molecular formula C13H22N2O2+2 and a molecular weight of 238.33 g/mol. Its IUPAC name is 1-[2-(3-methoxyphenoxy)ethyl]piperazine-1,4-diium.

Molecular Properties

Compound Name1-[2-(3-methoxyphenoxy)ethyl]piperazine-1,4-diium
PubChem CID6939219
Molecular FormulaC13H22N2O2+2
Molecular Weight238.33 g/mol
Exact Mass238.17
IUPAC Name1-[2-(3-methoxyphenoxy)ethyl]piperazine-1,4-diium
SMILESCOc1cccc(OCC[NH+]2CC[NH2+]CC2)c1
InChIInChI=1S/C13H20N2O2/c1-16-12-3-2-4-13(11-12)17-10-9-15-7-5-14-6-8-15/h2-4,11,14H,5-10H2,1H3/p+2
InChIKeyRKKDHOAVZQZXCE-UHFFFAOYSA-P
XLogP-1.46
TPSA39.51 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 5-1.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-[2-(3-bromophenoxy)ethyl]piperazine-1,4-diium
CID 7244689
1-[5-(3-methoxyphenoxy)pentyl]pyrrolidin-1-ium
CID 2232738
1-[4-(3-bromophenoxy)butyl]piperazine-1,4-diium
CID 2195614
1-[2-(4-fluorophenoxy)ethyl]piperazine-1,4-diium
CID 7263169
1-methoxy-3-[2-[2-(3-methoxyphenoxy)ethoxy]ethoxy]benzene
CID 2263044
1-ethyl-4-[2-(3-phenoxyphenoxy)ethyl]piperazine-1,4-diium
CID 7484402
1-[2-[4-(2-methylbutan-2-yl)phenoxy]ethyl]piperazine-1,4-diium
CID 7443365
1-[2-(4-methoxyphenoxy)ethyl]azepan-1-ium
CID 7412859
2-[4-[2-(4-methoxyphenoxy)ethyl]piperazine-1,4-diium-1-yl]-N-(3-methoxyphenyl)acetamide
CID 9259161
2-(3-methoxyphenoxy)-N,N-dimethylethanamine
CID 10081369
1-methoxy-3-(2-methylsulfanylethoxy)benzene
CID 103601143
1-[4-(3-methoxyphenoxy)butoxy]-3,5-dimethylbenzene
CID 2251913

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-methoxyphenoxy)ethyl]piperazine-1,4-diium?
The IUPAC name of 1-[2-(3-methoxyphenoxy)ethyl]piperazine-1,4-diium (CID 6939219) is 1-[2-(3-methoxyphenoxy)ethyl]piperazine-1,4-diium.
What is the SMILES notation for 1-[2-(3-methoxyphenoxy)ethyl]piperazine-1,4-diium?
The canonical SMILES for 1-[2-(3-methoxyphenoxy)ethyl]piperazine-1,4-diium is COc1cccc(OCC[NH+]2CC[NH2+]CC2)c1.
What is the InChIKey of 1-[2-(3-methoxyphenoxy)ethyl]piperazine-1,4-diium?
The InChIKey is RKKDHOAVZQZXCE-UHFFFAOYSA-P. The full InChI is InChI=1S/C13H20N2O2/c1-16-12-3-2-4-13(11-12)17-10-9-15-7-5-14-6-8-15/h2-4,11,14H,5-10H2,1H3/p+2.
What are the key properties of 1-[2-(3-methoxyphenoxy)ethyl]piperazine-1,4-diium?
1-[2-(3-methoxyphenoxy)ethyl]piperazine-1,4-diium has a molecular weight of 238.33 g/mol, XLogP of -1.46, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-methoxyphenoxy)ethyl]piperazine-1,4-diium is sourced from PubChem (CID 6939219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).