1-(2-benzylprop-2-enyl)-4-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperazine

C29H32F2N2O — CID 24825330

IUPAC1-(2-benzylprop-2-enyl)-4-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperazine
SMILESC=C(Cc1ccccc1)CN1CCN(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIInChI=1S/C29H32F2N2O/c1-23(21-24-5-3-2-4-6-24)22-33-17-15-32(16-18-33)19-20-34-29(25-7-11-27(30)12-8-25)26-9-13-28(31)14-10-26/h2-14,29H,1,15-22H2
InChIKeyAEKDVQNDZQYMPK-UHFFFAOYSA-N
MW462.58 g/mol
LogP5.49
Rot. Bonds10

About 1-(2-benzylprop-2-enyl)-4-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperazine

1-(2-benzylprop-2-enyl)-4-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperazine (PubChem CID 24825330) has the molecular formula C29H32F2N2O and a molecular weight of 462.58 g/mol. Its IUPAC name is 1-(2-benzylprop-2-enyl)-4-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperazine.

Molecular Properties

Compound Name1-(2-benzylprop-2-enyl)-4-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperazine
PubChem CID24825330
Molecular FormulaC29H32F2N2O
Molecular Weight462.58 g/mol
Exact Mass462.25
IUPAC Name1-(2-benzylprop-2-enyl)-4-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperazine
SMILESC=C(Cc1ccccc1)CN1CCN(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIInChI=1S/C29H32F2N2O/c1-23(21-24-5-3-2-4-6-24)22-33-17-15-32(16-18-33)19-20-34-29(25-7-11-27(30)12-8-25)26-9-13-28(31)14-10-26/h2-14,29H,1,15-22H2
InChIKeyAEKDVQNDZQYMPK-UHFFFAOYSA-N
XLogP5.49
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.58
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-benzylprop-2-enyl)-4-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperazine?
The IUPAC name of 1-(2-benzylprop-2-enyl)-4-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperazine (CID 24825330) is 1-(2-benzylprop-2-enyl)-4-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperazine.
What is the SMILES notation for 1-(2-benzylprop-2-enyl)-4-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperazine?
The canonical SMILES for 1-(2-benzylprop-2-enyl)-4-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperazine is C=C(Cc1ccccc1)CN1CCN(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1.
What is the InChIKey of 1-(2-benzylprop-2-enyl)-4-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperazine?
The InChIKey is AEKDVQNDZQYMPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32F2N2O/c1-23(21-24-5-3-2-4-6-24)22-33-17-15-32(16-18-33)19-20-34-29(25-7-11-27(30)12-8-25)26-9-13-28(31)14-10-26/h2-14,29H,1,15-22H2.
What are the key properties of 1-(2-benzylprop-2-enyl)-4-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperazine?
1-(2-benzylprop-2-enyl)-4-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperazine has a molecular weight of 462.58 g/mol, XLogP of 5.49, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-benzylprop-2-enyl)-4-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperazine is sourced from PubChem (CID 24825330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).