2,4-ditert-butyl-6-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]phenol

C25H35ClN2O — CID 2845524

IUPAC2,4-ditert-butyl-6-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]phenol
SMILESCC(C)(C)c1cc(CN2CCN(c3ccc(Cl)cc3)CC2)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C25H35ClN2O/c1-24(2,3)19-15-18(23(29)22(16-19)25(4,5)6)17-27-11-13-28(14-12-27)21-9-7-20(26)8-10-21/h7-10,15-16,29H,11-14,17H2,1-6H3
InChIKeyJEHLUVSYTORKLT-UHFFFAOYSA-N
MW415.02 g/mol
LogP5.96
Rot. Bonds3

About 2,4-ditert-butyl-6-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]phenol

2,4-ditert-butyl-6-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]phenol (PubChem CID 2845524) has the molecular formula C25H35ClN2O and a molecular weight of 415.02 g/mol. Its IUPAC name is 2,4-ditert-butyl-6-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]phenol.

Molecular Properties

Compound Name2,4-ditert-butyl-6-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]phenol
PubChem CID2845524
Molecular FormulaC25H35ClN2O
Molecular Weight415.02 g/mol
Exact Mass414.24
IUPAC Name2,4-ditert-butyl-6-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]phenol
SMILESCC(C)(C)c1cc(CN2CCN(c3ccc(Cl)cc3)CC2)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C25H35ClN2O/c1-24(2,3)19-15-18(23(29)22(16-19)25(4,5)6)17-27-11-13-28(14-12-27)21-9-7-20(26)8-10-21/h7-10,15-16,29H,11-14,17H2,1-6H3
InChIKeyJEHLUVSYTORKLT-UHFFFAOYSA-N
XLogP5.96
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.02
LogP ≤ 55.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,4-ditert-butyl-6-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]phenol?
The IUPAC name of 2,4-ditert-butyl-6-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]phenol (CID 2845524) is 2,4-ditert-butyl-6-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]phenol.
What is the SMILES notation for 2,4-ditert-butyl-6-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]phenol?
The canonical SMILES for 2,4-ditert-butyl-6-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]phenol is CC(C)(C)c1cc(CN2CCN(c3ccc(Cl)cc3)CC2)c(O)c(C(C)(C)C)c1.
What is the InChIKey of 2,4-ditert-butyl-6-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]phenol?
The InChIKey is JEHLUVSYTORKLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35ClN2O/c1-24(2,3)19-15-18(23(29)22(16-19)25(4,5)6)17-27-11-13-28(14-12-27)21-9-7-20(26)8-10-21/h7-10,15-16,29H,11-14,17H2,1-6H3.
What are the key properties of 2,4-ditert-butyl-6-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]phenol?
2,4-ditert-butyl-6-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]phenol has a molecular weight of 415.02 g/mol, XLogP of 5.96, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-ditert-butyl-6-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]phenol is sourced from PubChem (CID 2845524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).