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

C21H28N2O — CID 2961632

IUPAC1-ethyl-4-[3-(4-phenylphenoxy)propyl]piperazine
SMILESCCN1CCN(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
InChIKeyRFLMDZCYHCLEGJ-UHFFFAOYSA-N
MW324.47 g/mol
LogP3.76
Rot. Bonds7

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

1-ethyl-4-[3-(4-phenylphenoxy)propyl]piperazine (PubChem CID 2961632) has the molecular formula C21H28N2O and a molecular weight of 324.47 g/mol. Its IUPAC name is 1-ethyl-4-[3-(4-phenylphenoxy)propyl]piperazine.

Molecular Properties

Compound Name1-ethyl-4-[3-(4-phenylphenoxy)propyl]piperazine
PubChem CID2961632
Molecular FormulaC21H28N2O
Molecular Weight324.47 g/mol
Exact Mass324.22
IUPAC Name1-ethyl-4-[3-(4-phenylphenoxy)propyl]piperazine
SMILESCCN1CCN(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
InChIKeyRFLMDZCYHCLEGJ-UHFFFAOYSA-N
XLogP3.76
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.47
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-4-[3-(4-phenylphenoxy)propyl]piperazine?
The IUPAC name of 1-ethyl-4-[3-(4-phenylphenoxy)propyl]piperazine (CID 2961632) is 1-ethyl-4-[3-(4-phenylphenoxy)propyl]piperazine.
What is the SMILES notation for 1-ethyl-4-[3-(4-phenylphenoxy)propyl]piperazine?
The canonical SMILES for 1-ethyl-4-[3-(4-phenylphenoxy)propyl]piperazine is CCN1CCN(CCCOc2ccc(-c3ccccc3)cc2)CC1.
What is the InChIKey of 1-ethyl-4-[3-(4-phenylphenoxy)propyl]piperazine?
The InChIKey is RFLMDZCYHCLEGJ-UHFFFAOYSA-N. 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.
What are the key properties of 1-ethyl-4-[3-(4-phenylphenoxy)propyl]piperazine?
1-ethyl-4-[3-(4-phenylphenoxy)propyl]piperazine has a molecular weight of 324.47 g/mol, XLogP of 3.76, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-4-[3-(4-phenylphenoxy)propyl]piperazine is sourced from PubChem (CID 2961632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).