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

C26H36ClN3O — CID 2143746

IUPAC2,6-ditert-butyl-4-[[4-[(4-chlorophenyl)methyl]piperazin-1-yl]iminomethyl]phenol
SMILESCC(C)(C)c1cc(C=NN2CCN(Cc3ccc(Cl)cc3)CC2)cc(C(C)(C)C)c1O
InChIInChI=1S/C26H36ClN3O/c1-25(2,3)22-15-20(16-23(24(22)31)26(4,5)6)17-28-30-13-11-29(12-14-30)18-19-7-9-21(27)10-8-19/h7-10,15-17,31H,11-14,18H2,1-6H3
InChIKeyDMOZLAGCWRPREW-UHFFFAOYSA-N
MW442.05 g/mol
LogP5.79
Rot. Bonds4

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

2,6-ditert-butyl-4-[[4-[(4-chlorophenyl)methyl]piperazin-1-yl]iminomethyl]phenol (PubChem CID 2143746) has the molecular formula C26H36ClN3O and a molecular weight of 442.05 g/mol. Its IUPAC name is 2,6-ditert-butyl-4-[[4-[(4-chlorophenyl)methyl]piperazin-1-yl]iminomethyl]phenol.

Molecular Properties

Compound Name2,6-ditert-butyl-4-[[4-[(4-chlorophenyl)methyl]piperazin-1-yl]iminomethyl]phenol
PubChem CID2143746
Molecular FormulaC26H36ClN3O
Molecular Weight442.05 g/mol
Exact Mass441.25
IUPAC Name2,6-ditert-butyl-4-[[4-[(4-chlorophenyl)methyl]piperazin-1-yl]iminomethyl]phenol
SMILESCC(C)(C)c1cc(C=NN2CCN(Cc3ccc(Cl)cc3)CC2)cc(C(C)(C)C)c1O
InChIInChI=1S/C26H36ClN3O/c1-25(2,3)22-15-20(16-23(24(22)31)26(4,5)6)17-28-30-13-11-29(12-14-30)18-19-7-9-21(27)10-8-19/h7-10,15-17,31H,11-14,18H2,1-6H3
InChIKeyDMOZLAGCWRPREW-UHFFFAOYSA-N
XLogP5.79
TPSA39.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.05
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'hzone_pipzn(79)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[(E)-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]iminomethyl]benzene-1,2-diol
CID 135492291
3-[(Z)-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]iminomethyl]phenol
CID 5402515
N-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-(3,4,5-trimethoxyphenyl)methanimine
CID 1361808
N-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-(3-methylphenyl)methanimine
CID 879215
(E)-N-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-(4-fluorophenyl)methanimine
CID 6879393
4-[[4-[(4-chlorophenyl)methyl]piperazin-1-yl]iminomethyl]-2-ethoxyphenol
CID 1358323
(Z)-N-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-(3-fluorophenyl)methanimine
CID 5410346
(E)-N-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-(3-fluorophenyl)methanimine
CID 6878328
(E)-N-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-(2,6-dichlorophenyl)methanimine
CID 5343531
(E)-N-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-(furan-2-yl)methanimine
CID 6893886
(E)-N-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-(9-ethylcarbazol-3-yl)methanimine
CID 6873146
4-[(R)-(4-benzylpiperazin-1-yl)-(4-chlorophenyl)methyl]-2,6-ditert-butylphenol
CID 2147369

Frequently Asked Questions

What is the IUPAC name of 2,6-ditert-butyl-4-[[4-[(4-chlorophenyl)methyl]piperazin-1-yl]iminomethyl]phenol?
The IUPAC name of 2,6-ditert-butyl-4-[[4-[(4-chlorophenyl)methyl]piperazin-1-yl]iminomethyl]phenol (CID 2143746) is 2,6-ditert-butyl-4-[[4-[(4-chlorophenyl)methyl]piperazin-1-yl]iminomethyl]phenol.
What is the SMILES notation for 2,6-ditert-butyl-4-[[4-[(4-chlorophenyl)methyl]piperazin-1-yl]iminomethyl]phenol?
The canonical SMILES for 2,6-ditert-butyl-4-[[4-[(4-chlorophenyl)methyl]piperazin-1-yl]iminomethyl]phenol is CC(C)(C)c1cc(C=NN2CCN(Cc3ccc(Cl)cc3)CC2)cc(C(C)(C)C)c1O.
What is the InChIKey of 2,6-ditert-butyl-4-[[4-[(4-chlorophenyl)methyl]piperazin-1-yl]iminomethyl]phenol?
The InChIKey is DMOZLAGCWRPREW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36ClN3O/c1-25(2,3)22-15-20(16-23(24(22)31)26(4,5)6)17-28-30-13-11-29(12-14-30)18-19-7-9-21(27)10-8-19/h7-10,15-17,31H,11-14,18H2,1-6H3.
What are the key properties of 2,6-ditert-butyl-4-[[4-[(4-chlorophenyl)methyl]piperazin-1-yl]iminomethyl]phenol?
2,6-ditert-butyl-4-[[4-[(4-chlorophenyl)methyl]piperazin-1-yl]iminomethyl]phenol has a molecular weight of 442.05 g/mol, XLogP of 5.79, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-ditert-butyl-4-[[4-[(4-chlorophenyl)methyl]piperazin-1-yl]iminomethyl]phenol is sourced from PubChem (CID 2143746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).