2,6-ditert-butyl-4-[(E)-(4-pyridin-2-ylpiperazin-1-yl)iminomethyl]phenol

C24H34N4O — CID 135609546

IUPAC2,6-ditert-butyl-4-[(E)-(4-pyridin-2-ylpiperazin-1-yl)iminomethyl]phenol
SMILESCC(C)(C)c1cc(/C=N/N2CCN(c3ccccn3)CC2)cc(C(C)(C)C)c1O
InChIInChI=1S/C24H34N4O/c1-23(2,3)19-15-18(16-20(22(19)29)24(4,5)6)17-26-28-13-11-27(12-14-28)21-9-7-8-10-25-21/h7-10,15-17,29H,11-14H2,1-6H3/b26-17+
InChIKeyWFONEDKIQPFLDD-YZSQISJMSA-N
MW394.56 g/mol
LogP4.54
Rot. Bonds3

About 2,6-ditert-butyl-4-[(E)-(4-pyridin-2-ylpiperazin-1-yl)iminomethyl]phenol

2,6-ditert-butyl-4-[(E)-(4-pyridin-2-ylpiperazin-1-yl)iminomethyl]phenol (PubChem CID 135609546) has the molecular formula C24H34N4O and a molecular weight of 394.56 g/mol. Its IUPAC name is 2,6-ditert-butyl-4-[(E)-(4-pyridin-2-ylpiperazin-1-yl)iminomethyl]phenol.

Molecular Properties

Compound Name2,6-ditert-butyl-4-[(E)-(4-pyridin-2-ylpiperazin-1-yl)iminomethyl]phenol
PubChem CID135609546
Molecular FormulaC24H34N4O
Molecular Weight394.56 g/mol
Exact Mass394.27
IUPAC Name2,6-ditert-butyl-4-[(E)-(4-pyridin-2-ylpiperazin-1-yl)iminomethyl]phenol
SMILESCC(C)(C)c1cc(/C=N/N2CCN(c3ccccn3)CC2)cc(C(C)(C)C)c1O
InChIInChI=1S/C24H34N4O/c1-23(2,3)19-15-18(16-20(22(19)29)24(4,5)6)17-26-28-13-11-27(12-14-28)21-9-7-8-10-25-21/h7-10,15-17,29H,11-14H2,1-6H3/b26-17+
InChIKeyWFONEDKIQPFLDD-YZSQISJMSA-N
XLogP4.54
TPSA51.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.56
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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'}

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Related Compounds

2-ethoxy-4-[(E)-(4-pyridin-2-ylpiperazin-1-yl)iminomethyl]phenol
CID 135457671
(3,5-ditert-butyl-4-hydroxyphenyl)-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 112768640
(Z)-1-(4-methoxyphenyl)-N-(4-pyridin-2-ylpiperazin-1-yl)methanimine
CID 5413994
(E)-1-(4-methoxyphenyl)-N-(4-pyridin-2-ylpiperazin-1-yl)methanimine
CID 6896964
(E)-1-(3-methylthiophen-2-yl)-N-(4-pyridin-2-ylpiperazin-1-yl)methanimine
CID 6861842
2-ethoxy-6-[(Z)-(4-pyridin-2-ylpiperazin-1-yl)iminomethyl]phenol
CID 135928779
(E)-1-(2-methoxyphenyl)-N-(4-pyridin-2-ylpiperazin-1-yl)methanimine
CID 6886426
(Z)-1-(2,4-dichlorophenyl)-N-(4-pyridin-2-ylpiperazin-1-yl)methanimine
CID 5402226
2,6-ditert-butyl-4-[(R)-[4-(dimethylamino)phenyl]-(4-pyridin-2-ylpiperazin-1-yl)methyl]phenol
CID 28720978
methanamine;1-methyl-4-pyridin-2-ylpiperazine
CID 145148686
N-[(E)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-N'-phenylpyridine-2-carboximidamide
CID 135722741
3,3-dimethyl-1-(4-pyridin-2-ylpiperazin-1-yl)butan-1-one
CID 17217465

Frequently Asked Questions

What is the IUPAC name of 2,6-ditert-butyl-4-[(E)-(4-pyridin-2-ylpiperazin-1-yl)iminomethyl]phenol?
The IUPAC name of 2,6-ditert-butyl-4-[(E)-(4-pyridin-2-ylpiperazin-1-yl)iminomethyl]phenol (CID 135609546) is 2,6-ditert-butyl-4-[(E)-(4-pyridin-2-ylpiperazin-1-yl)iminomethyl]phenol.
What is the SMILES notation for 2,6-ditert-butyl-4-[(E)-(4-pyridin-2-ylpiperazin-1-yl)iminomethyl]phenol?
The canonical SMILES for 2,6-ditert-butyl-4-[(E)-(4-pyridin-2-ylpiperazin-1-yl)iminomethyl]phenol is CC(C)(C)c1cc(/C=N/N2CCN(c3ccccn3)CC2)cc(C(C)(C)C)c1O.
What is the InChIKey of 2,6-ditert-butyl-4-[(E)-(4-pyridin-2-ylpiperazin-1-yl)iminomethyl]phenol?
The InChIKey is WFONEDKIQPFLDD-YZSQISJMSA-N. The full InChI is InChI=1S/C24H34N4O/c1-23(2,3)19-15-18(16-20(22(19)29)24(4,5)6)17-26-28-13-11-27(12-14-28)21-9-7-8-10-25-21/h7-10,15-17,29H,11-14H2,1-6H3/b26-17+.
What are the key properties of 2,6-ditert-butyl-4-[(E)-(4-pyridin-2-ylpiperazin-1-yl)iminomethyl]phenol?
2,6-ditert-butyl-4-[(E)-(4-pyridin-2-ylpiperazin-1-yl)iminomethyl]phenol has a molecular weight of 394.56 g/mol, XLogP of 4.54, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-ditert-butyl-4-[(E)-(4-pyridin-2-ylpiperazin-1-yl)iminomethyl]phenol is sourced from PubChem (CID 135609546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).