1-[4-(4-benzylphenoxy)butyl]-4-ethylpiperazine-1,4-diium

C23H34N2O+2 — CID 7479408

IUPAC1-[4-(4-benzylphenoxy)butyl]-4-ethylpiperazine-1,4-diium
SMILESCC[NH+]1CC[NH+](CCCCOc2ccc(Cc3ccccc3)cc2)CC1
InChIInChI=1S/C23H32N2O/c1-2-24-15-17-25(18-16-24)14-6-7-19-26-23-12-10-22(11-13-23)20-21-8-4-3-5-9-21/h3-5,8-13H,2,6-7,14-20H2,1H3/p+2
InChIKeyXJJPHTPVDQCBER-UHFFFAOYSA-P
MW354.54 g/mol
LogP1.24
Rot. Bonds9

About 1-[4-(4-benzylphenoxy)butyl]-4-ethylpiperazine-1,4-diium

1-[4-(4-benzylphenoxy)butyl]-4-ethylpiperazine-1,4-diium (PubChem CID 7479408) has the molecular formula C23H34N2O+2 and a molecular weight of 354.54 g/mol. Its IUPAC name is 1-[4-(4-benzylphenoxy)butyl]-4-ethylpiperazine-1,4-diium.

Molecular Properties

Compound Name1-[4-(4-benzylphenoxy)butyl]-4-ethylpiperazine-1,4-diium
PubChem CID7479408
Molecular FormulaC23H34N2O+2
Molecular Weight354.54 g/mol
Exact Mass354.27
IUPAC Name1-[4-(4-benzylphenoxy)butyl]-4-ethylpiperazine-1,4-diium
SMILESCC[NH+]1CC[NH+](CCCCOc2ccc(Cc3ccccc3)cc2)CC1
InChIInChI=1S/C23H32N2O/c1-2-24-15-17-25(18-16-24)14-6-7-19-26-23-12-10-22(11-13-23)20-21-8-4-3-5-9-21/h3-5,8-13H,2,6-7,14-20H2,1H3/p+2
InChIKeyXJJPHTPVDQCBER-UHFFFAOYSA-P
XLogP1.24
TPSA18.11 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.54
LogP ≤ 51.24
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-ethyl-4-[3-(4-phenylphenoxy)propyl]piperazine-1,4-diium
CID 7126678
1-ethyl-4-[2-(4-phenylmethoxyphenoxy)ethyl]piperazine-1,4-diium
CID 7484376
4-[2-(4-benzylphenoxy)ethyl]morpholin-4-ium
CID 7380149
1-[5-(4-ethylphenoxy)pentyl]pyrrolidin-1-ium
CID 2248144
1-ethyl-4-[(4-phenylmethoxyphenyl)methyl]piperazine-1,4-diium
CID 6943042
1-ethyl-4-[2-[4-(2-phenylpropan-2-yl)phenoxy]ethyl]piperazine-1,4-diium
CID 7479474
1-ethyl-4-[2-(4-iodophenoxy)ethyl]piperazine-1,4-diium
CID 7479388
1-benzyl-4-(3-propoxypropoxy)benzene
CID 14353109
1-[4-(2-chloronaphthalen-1-yl)oxybutyl]-4-ethylpiperazine-1,4-diium
CID 7479483
1-ethyl-4-[2-(3-phenoxyphenoxy)ethyl]piperazine-1,4-diium
CID 7484402
1-ethyl-4-(4-phenylbutoxy)benzene
CID 71034747
1-[3-(4-benzylphenoxy)propyl]-4-methylpiperazine
CID 2994905

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-benzylphenoxy)butyl]-4-ethylpiperazine-1,4-diium?
The IUPAC name of 1-[4-(4-benzylphenoxy)butyl]-4-ethylpiperazine-1,4-diium (CID 7479408) is 1-[4-(4-benzylphenoxy)butyl]-4-ethylpiperazine-1,4-diium.
What is the SMILES notation for 1-[4-(4-benzylphenoxy)butyl]-4-ethylpiperazine-1,4-diium?
The canonical SMILES for 1-[4-(4-benzylphenoxy)butyl]-4-ethylpiperazine-1,4-diium is CC[NH+]1CC[NH+](CCCCOc2ccc(Cc3ccccc3)cc2)CC1.
What is the InChIKey of 1-[4-(4-benzylphenoxy)butyl]-4-ethylpiperazine-1,4-diium?
The InChIKey is XJJPHTPVDQCBER-UHFFFAOYSA-P. The full InChI is InChI=1S/C23H32N2O/c1-2-24-15-17-25(18-16-24)14-6-7-19-26-23-12-10-22(11-13-23)20-21-8-4-3-5-9-21/h3-5,8-13H,2,6-7,14-20H2,1H3/p+2.
What are the key properties of 1-[4-(4-benzylphenoxy)butyl]-4-ethylpiperazine-1,4-diium?
1-[4-(4-benzylphenoxy)butyl]-4-ethylpiperazine-1,4-diium has a molecular weight of 354.54 g/mol, XLogP of 1.24, 9 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-benzylphenoxy)butyl]-4-ethylpiperazine-1,4-diium is sourced from PubChem (CID 7479408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).