1-[3-[4-(2-phenylpropan-2-yl)phenoxy]propyl]piperazine-1,4-diium

C22H32N2O+2 — CID 2194699

IUPAC1-[3-[4-(2-phenylpropan-2-yl)phenoxy]propyl]piperazine-1,4-diium
SMILESCC(C)(c1ccccc1)c1ccc(OCCC[NH+]2CC[NH2+]CC2)cc1
InChIInChI=1S/C22H30N2O/c1-22(2,19-7-4-3-5-8-19)20-9-11-21(12-10-20)25-18-6-15-24-16-13-23-14-17-24/h3-5,7-12,23H,6,13-18H2,1-2H3/p+2
InChIKeyWIWWIBIRURAGMD-UHFFFAOYSA-P
MW340.51 g/mol
LogP1.24
Rot. Bonds7

About 1-[3-[4-(2-phenylpropan-2-yl)phenoxy]propyl]piperazine-1,4-diium

1-[3-[4-(2-phenylpropan-2-yl)phenoxy]propyl]piperazine-1,4-diium (PubChem CID 2194699) has the molecular formula C22H32N2O+2 and a molecular weight of 340.51 g/mol. Its IUPAC name is 1-[3-[4-(2-phenylpropan-2-yl)phenoxy]propyl]piperazine-1,4-diium.

Molecular Properties

Compound Name1-[3-[4-(2-phenylpropan-2-yl)phenoxy]propyl]piperazine-1,4-diium
PubChem CID2194699
Molecular FormulaC22H32N2O+2
Molecular Weight340.51 g/mol
Exact Mass340.25
IUPAC Name1-[3-[4-(2-phenylpropan-2-yl)phenoxy]propyl]piperazine-1,4-diium
SMILESCC(C)(c1ccccc1)c1ccc(OCCC[NH+]2CC[NH2+]CC2)cc1
InChIInChI=1S/C22H30N2O/c1-22(2,19-7-4-3-5-8-19)20-9-11-21(12-10-20)25-18-6-15-24-16-13-23-14-17-24/h3-5,7-12,23H,6,13-18H2,1-2H3/p+2
InChIKeyWIWWIBIRURAGMD-UHFFFAOYSA-P
XLogP1.24
TPSA30.28 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.51
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-[2-[4-(2-phenylpropan-2-yl)phenoxy]ethyl]piperazine-1,4-diium
CID 7479474
1-[2-[4-(2-methylbutan-2-yl)phenoxy]ethyl]piperazine-1,4-diium
CID 7443365
(2R,6R)-2,6-dimethyl-4-[4-[4-(2-phenylpropan-2-yl)phenoxy]butyl]morpholin-4-ium
CID 7410765
1-[4-(4-chlorophenoxy)butyl]piperazine-1,4-diium
CID 2194944
1-[2-(4-iodophenoxy)ethyl]piperazine-1,4-diium
CID 7244694
1-[2-(4-fluorophenoxy)ethyl]piperazine-1,4-diium
CID 7263169
1-ethyl-4-[3-(4-phenylphenoxy)propyl]piperazine-1,4-diium
CID 7126678
1-[4-(2-fluorophenoxy)butyl]piperazine-1,4-diium
CID 2194718
N-ethyl-2-[4-(2-phenylpropan-2-yl)phenoxy]ethanamine
CID 39291581
4-[3-(4-tert-butylphenoxy)propyl]piperazin-4-ium-2-one
CID 8548424
1-[4-[4-(2-phenylpropan-2-yl)phenoxy]butyl]piperazine
CID 2195083
2-methylidene-5-[4-(2-phenylpropan-2-yl)phenoxy]pentanoic acid
CID 66823070

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-(2-phenylpropan-2-yl)phenoxy]propyl]piperazine-1,4-diium?
The IUPAC name of 1-[3-[4-(2-phenylpropan-2-yl)phenoxy]propyl]piperazine-1,4-diium (CID 2194699) is 1-[3-[4-(2-phenylpropan-2-yl)phenoxy]propyl]piperazine-1,4-diium.
What is the SMILES notation for 1-[3-[4-(2-phenylpropan-2-yl)phenoxy]propyl]piperazine-1,4-diium?
The canonical SMILES for 1-[3-[4-(2-phenylpropan-2-yl)phenoxy]propyl]piperazine-1,4-diium is CC(C)(c1ccccc1)c1ccc(OCCC[NH+]2CC[NH2+]CC2)cc1.
What is the InChIKey of 1-[3-[4-(2-phenylpropan-2-yl)phenoxy]propyl]piperazine-1,4-diium?
The InChIKey is WIWWIBIRURAGMD-UHFFFAOYSA-P. The full InChI is InChI=1S/C22H30N2O/c1-22(2,19-7-4-3-5-8-19)20-9-11-21(12-10-20)25-18-6-15-24-16-13-23-14-17-24/h3-5,7-12,23H,6,13-18H2,1-2H3/p+2.
What are the key properties of 1-[3-[4-(2-phenylpropan-2-yl)phenoxy]propyl]piperazine-1,4-diium?
1-[3-[4-(2-phenylpropan-2-yl)phenoxy]propyl]piperazine-1,4-diium has a molecular weight of 340.51 g/mol, XLogP of 1.24, 7 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-(2-phenylpropan-2-yl)phenoxy]propyl]piperazine-1,4-diium is sourced from PubChem (CID 2194699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).