1-ethyl-4-[3-(4-phenylphenoxy)propyl]piperazine-1,4-diium

C21H30N2O+2 — CID 7126678

IUPAC1-ethyl-4-[3-(4-phenylphenoxy)propyl]piperazine-1,4-diium
SMILESCC[NH+]1CC[NH+](CCCOc2ccc(-c3ccccc3)cc2)CC1
InChIInChI=1S/C21H28N2O/c1-2-22-14-16-23(17-15-22)13-6-18-24-21-11-9-20(10-12-21)19-7-4-3-5-8-19/h3-5,7-12H,2,6,13-18H2,1H3/p+2
InChIKeyRFLMDZCYHCLEGJ-UHFFFAOYSA-P
MW326.48 g/mol
LogP0.93
Rot. Bonds7

About 1-ethyl-4-[3-(4-phenylphenoxy)propyl]piperazine-1,4-diium

1-ethyl-4-[3-(4-phenylphenoxy)propyl]piperazine-1,4-diium (PubChem CID 7126678) has the molecular formula C21H30N2O+2 and a molecular weight of 326.48 g/mol. Its IUPAC name is 1-ethyl-4-[3-(4-phenylphenoxy)propyl]piperazine-1,4-diium.

Molecular Properties

Compound Name1-ethyl-4-[3-(4-phenylphenoxy)propyl]piperazine-1,4-diium
PubChem CID7126678
Molecular FormulaC21H30N2O+2
Molecular Weight326.48 g/mol
Exact Mass326.23
IUPAC Name1-ethyl-4-[3-(4-phenylphenoxy)propyl]piperazine-1,4-diium
SMILESCC[NH+]1CC[NH+](CCCOc2ccc(-c3ccccc3)cc2)CC1
InChIInChI=1S/C21H28N2O/c1-2-22-14-16-23(17-15-22)13-6-18-24-21-11-9-20(10-12-21)19-7-4-3-5-8-19/h3-5,7-12H,2,6,13-18H2,1H3/p+2
InChIKeyRFLMDZCYHCLEGJ-UHFFFAOYSA-P
XLogP0.93
TPSA18.11 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.48
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(4-benzylphenoxy)butyl]-4-ethylpiperazine-1,4-diium
CID 7479408
1-ethyl-4-[2-(4-phenylmethoxyphenoxy)ethyl]piperazine-1,4-diium
CID 7484376
1-ethyl-4-[2-[4-(2-phenylpropan-2-yl)phenoxy]ethyl]piperazine-1,4-diium
CID 7479474
1-pentoxy-4-phenylbenzene
CID 7021155
1-ethyl-4-[2-(4-iodophenoxy)ethyl]piperazine-1,4-diium
CID 7479388
1-octoxy-4-[4-[4-[4-[4-[4-(4-phenylphenyl)phenyl]phenyl]phenyl]phenyl]phenyl]benzene
CID 10700210
1-ethyl-4-[2-(3-phenoxyphenoxy)ethyl]piperazine-1,4-diium
CID 7484402
1-[3-[2-[(2S)-butan-2-yl]phenoxy]propyl]-4-ethylpiperazine-1,4-diium
CID 2216199
1-[3-[4-(2-phenylpropan-2-yl)phenoxy]propyl]piperazine-1,4-diium
CID 2194699
1-(2-methoxyethoxy)-4-phenylbenzene
CID 20582782
1-(4-methylpentoxy)-4-phenylbenzene
CID 19777688
1-phenyl-4-[2-[2-[2-[2-[2-(4-phenylphenoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]benzene
CID 86003700

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-4-[3-(4-phenylphenoxy)propyl]piperazine-1,4-diium?
The IUPAC name of 1-ethyl-4-[3-(4-phenylphenoxy)propyl]piperazine-1,4-diium (CID 7126678) is 1-ethyl-4-[3-(4-phenylphenoxy)propyl]piperazine-1,4-diium.
What is the SMILES notation for 1-ethyl-4-[3-(4-phenylphenoxy)propyl]piperazine-1,4-diium?
The canonical SMILES for 1-ethyl-4-[3-(4-phenylphenoxy)propyl]piperazine-1,4-diium is CC[NH+]1CC[NH+](CCCOc2ccc(-c3ccccc3)cc2)CC1.
What is the InChIKey of 1-ethyl-4-[3-(4-phenylphenoxy)propyl]piperazine-1,4-diium?
The InChIKey is RFLMDZCYHCLEGJ-UHFFFAOYSA-P. The full InChI is InChI=1S/C21H28N2O/c1-2-22-14-16-23(17-15-22)13-6-18-24-21-11-9-20(10-12-21)19-7-4-3-5-8-19/h3-5,7-12H,2,6,13-18H2,1H3/p+2.
What are the key properties of 1-ethyl-4-[3-(4-phenylphenoxy)propyl]piperazine-1,4-diium?
1-ethyl-4-[3-(4-phenylphenoxy)propyl]piperazine-1,4-diium has a molecular weight of 326.48 g/mol, XLogP of 0.93, 7 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-4-[3-(4-phenylphenoxy)propyl]piperazine-1,4-diium is sourced from PubChem (CID 7126678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).