1-(2-ethoxyethyl)-4-[(4-fluorophenyl)-phenylmethyl]piperazine

C21H27FN2O — CID 67474715

IUPAC1-(2-ethoxyethyl)-4-[(4-fluorophenyl)-phenylmethyl]piperazine
SMILESCCOCCN1CCN(C(c2ccccc2)c2ccc(F)cc2)CC1
InChIInChI=1S/C21H27FN2O/c1-2-25-17-16-23-12-14-24(15-13-23)21(18-6-4-3-5-7-18)19-8-10-20(22)11-9-19/h3-11,21H,2,12-17H2,1H3
InChIKeyNPRQPVTWMSQSKG-UHFFFAOYSA-N
MW342.46 g/mol
LogP3.57
Rot. Bonds7

About 1-(2-ethoxyethyl)-4-[(4-fluorophenyl)-phenylmethyl]piperazine

1-(2-ethoxyethyl)-4-[(4-fluorophenyl)-phenylmethyl]piperazine (PubChem CID 67474715) has the molecular formula C21H27FN2O and a molecular weight of 342.46 g/mol. Its IUPAC name is 1-(2-ethoxyethyl)-4-[(4-fluorophenyl)-phenylmethyl]piperazine.

Molecular Properties

Compound Name1-(2-ethoxyethyl)-4-[(4-fluorophenyl)-phenylmethyl]piperazine
PubChem CID67474715
Molecular FormulaC21H27FN2O
Molecular Weight342.46 g/mol
Exact Mass342.21
IUPAC Name1-(2-ethoxyethyl)-4-[(4-fluorophenyl)-phenylmethyl]piperazine
SMILESCCOCCN1CCN(C(c2ccccc2)c2ccc(F)cc2)CC1
InChIInChI=1S/C21H27FN2O/c1-2-25-17-16-23-12-14-24(15-13-23)21(18-6-4-3-5-7-18)19-8-10-20(22)11-9-19/h3-11,21H,2,12-17H2,1H3
InChIKeyNPRQPVTWMSQSKG-UHFFFAOYSA-N
XLogP3.57
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.46
LogP ≤ 53.57
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-(2-ethoxyethyl)-4-[(4-fluorophenyl)-phenylmethyl]piperazine?
The IUPAC name of 1-(2-ethoxyethyl)-4-[(4-fluorophenyl)-phenylmethyl]piperazine (CID 67474715) is 1-(2-ethoxyethyl)-4-[(4-fluorophenyl)-phenylmethyl]piperazine.
What is the SMILES notation for 1-(2-ethoxyethyl)-4-[(4-fluorophenyl)-phenylmethyl]piperazine?
The canonical SMILES for 1-(2-ethoxyethyl)-4-[(4-fluorophenyl)-phenylmethyl]piperazine is CCOCCN1CCN(C(c2ccccc2)c2ccc(F)cc2)CC1.
What is the InChIKey of 1-(2-ethoxyethyl)-4-[(4-fluorophenyl)-phenylmethyl]piperazine?
The InChIKey is NPRQPVTWMSQSKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27FN2O/c1-2-25-17-16-23-12-14-24(15-13-23)21(18-6-4-3-5-7-18)19-8-10-20(22)11-9-19/h3-11,21H,2,12-17H2,1H3.
What are the key properties of 1-(2-ethoxyethyl)-4-[(4-fluorophenyl)-phenylmethyl]piperazine?
1-(2-ethoxyethyl)-4-[(4-fluorophenyl)-phenylmethyl]piperazine has a molecular weight of 342.46 g/mol, XLogP of 3.57, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethoxyethyl)-4-[(4-fluorophenyl)-phenylmethyl]piperazine is sourced from PubChem (CID 67474715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).