1-benzyl-4-[2-(4-tert-butylphenoxy)butyl]piperazine

C25H36N2O — CID 21472273

IUPAC1-benzyl-4-[2-(4-tert-butylphenoxy)butyl]piperazine
SMILESCCC(CN1CCN(Cc2ccccc2)CC1)Oc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C25H36N2O/c1-5-23(28-24-13-11-22(12-14-24)25(2,3)4)20-27-17-15-26(16-18-27)19-21-9-7-6-8-10-21/h6-14,23H,5,15-20H2,1-4H3
InChIKeyYHWRSSSQRODQKD-UHFFFAOYSA-N
MW380.58 g/mol
LogP4.96
Rot. Bonds7

About 1-benzyl-4-[2-(4-tert-butylphenoxy)butyl]piperazine

1-benzyl-4-[2-(4-tert-butylphenoxy)butyl]piperazine (PubChem CID 21472273) has the molecular formula C25H36N2O and a molecular weight of 380.58 g/mol. Its IUPAC name is 1-benzyl-4-[2-(4-tert-butylphenoxy)butyl]piperazine.

Molecular Properties

Compound Name1-benzyl-4-[2-(4-tert-butylphenoxy)butyl]piperazine
PubChem CID21472273
Molecular FormulaC25H36N2O
Molecular Weight380.58 g/mol
Exact Mass380.28
IUPAC Name1-benzyl-4-[2-(4-tert-butylphenoxy)butyl]piperazine
SMILESCCC(CN1CCN(Cc2ccccc2)CC1)Oc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C25H36N2O/c1-5-23(28-24-13-11-22(12-14-24)25(2,3)4)20-27-17-15-26(16-18-27)19-21-9-7-6-8-10-21/h6-14,23H,5,15-20H2,1-4H3
InChIKeyYHWRSSSQRODQKD-UHFFFAOYSA-N
XLogP4.96
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.58
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-[2-(4-tert-butylphenoxy)butyl]piperazine?
The IUPAC name of 1-benzyl-4-[2-(4-tert-butylphenoxy)butyl]piperazine (CID 21472273) is 1-benzyl-4-[2-(4-tert-butylphenoxy)butyl]piperazine.
What is the SMILES notation for 1-benzyl-4-[2-(4-tert-butylphenoxy)butyl]piperazine?
The canonical SMILES for 1-benzyl-4-[2-(4-tert-butylphenoxy)butyl]piperazine is CCC(CN1CCN(Cc2ccccc2)CC1)Oc1ccc(C(C)(C)C)cc1.
What is the InChIKey of 1-benzyl-4-[2-(4-tert-butylphenoxy)butyl]piperazine?
The InChIKey is YHWRSSSQRODQKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N2O/c1-5-23(28-24-13-11-22(12-14-24)25(2,3)4)20-27-17-15-26(16-18-27)19-21-9-7-6-8-10-21/h6-14,23H,5,15-20H2,1-4H3.
What are the key properties of 1-benzyl-4-[2-(4-tert-butylphenoxy)butyl]piperazine?
1-benzyl-4-[2-(4-tert-butylphenoxy)butyl]piperazine has a molecular weight of 380.58 g/mol, XLogP of 4.96, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-[2-(4-tert-butylphenoxy)butyl]piperazine is sourced from PubChem (CID 21472273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).