2,6-ditert-butyl-4-[[4-(2-hydroxyethyl)piperazin-1-yl]-pyridin-3-ylmethyl]phenol

C26H39N3O2 — CID 2998271

IUPAC2,6-ditert-butyl-4-[[4-(2-hydroxyethyl)piperazin-1-yl]-pyridin-3-ylmethyl]phenol
SMILESCC(C)(C)c1cc(C(c2cccnc2)N2CCN(CCO)CC2)cc(C(C)(C)C)c1O
InChIInChI=1S/C26H39N3O2/c1-25(2,3)21-16-20(17-22(24(21)31)26(4,5)6)23(19-8-7-9-27-18-19)29-12-10-28(11-13-29)14-15-30/h7-9,16-18,23,30-31H,10-15H2,1-6H3
InChIKeyBCZBEPCVKBTUCC-UHFFFAOYSA-N
MW425.62 g/mol
LogP4.08
Rot. Bonds5

About 2,6-ditert-butyl-4-[[4-(2-hydroxyethyl)piperazin-1-yl]-pyridin-3-ylmethyl]phenol

2,6-ditert-butyl-4-[[4-(2-hydroxyethyl)piperazin-1-yl]-pyridin-3-ylmethyl]phenol (PubChem CID 2998271) has the molecular formula C26H39N3O2 and a molecular weight of 425.62 g/mol. Its IUPAC name is 2,6-ditert-butyl-4-[[4-(2-hydroxyethyl)piperazin-1-yl]-pyridin-3-ylmethyl]phenol.

Molecular Properties

Compound Name2,6-ditert-butyl-4-[[4-(2-hydroxyethyl)piperazin-1-yl]-pyridin-3-ylmethyl]phenol
PubChem CID2998271
Molecular FormulaC26H39N3O2
Molecular Weight425.62 g/mol
Exact Mass425.30
IUPAC Name2,6-ditert-butyl-4-[[4-(2-hydroxyethyl)piperazin-1-yl]-pyridin-3-ylmethyl]phenol
SMILESCC(C)(C)c1cc(C(c2cccnc2)N2CCN(CCO)CC2)cc(C(C)(C)C)c1O
InChIInChI=1S/C26H39N3O2/c1-25(2,3)21-16-20(17-22(24(21)31)26(4,5)6)23(19-8-7-9-27-18-19)29-12-10-28(11-13-29)14-15-30/h7-9,16-18,23,30-31H,10-15H2,1-6H3
InChIKeyBCZBEPCVKBTUCC-UHFFFAOYSA-N
XLogP4.08
TPSA59.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.62
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

Nicanartine
CID 66001
2,6-Bis(tert-butyl)-4-(morpholin-4-yl-2-pyridylmethyl)phenol
CID 4016538
2,6-Di-tert-butyl-4-(2-(3-pyridinyl)ethenyl)phenol
CID 6439912
2,6-Diisopropyl-4-(2-pyridin-3-yl-vinyl)-phenol
CID 14416585
2,6-diethyl-4-[(E)-2-pyridin-3-ylethenyl]phenol
CID 14771898
3-(3,5-Dimethyl-4-hydroxybenzylidene)anabaseine
CID 135869163
2-[[(1-Benzylpiperidin-4-yl)amino]methyl]-4-pyridin-2-ylphenol
CID 135971342
2,6-Ditert-butyl-4-[(3-methyl-2-pyridinyl)-morpholin-4-ylmethyl]phenol
CID 155562949
(2S)-N-Hydroxybenzylanabasine
CID 29955678
2-[(2-Pyridin-3-ylpiperidin-1-yl)methyl]phenol
CID 45928083
1-[(2-Hydroxyphenyl)methyl]-2-pyridin-3-ylpiperidin-2-ol
CID 73356513
Cambridge id 5641327
CID 2857335

Frequently Asked Questions

What is the IUPAC name of 2,6-ditert-butyl-4-[[4-(2-hydroxyethyl)piperazin-1-yl]-pyridin-3-ylmethyl]phenol?
The IUPAC name of 2,6-ditert-butyl-4-[[4-(2-hydroxyethyl)piperazin-1-yl]-pyridin-3-ylmethyl]phenol (CID 2998271) is 2,6-ditert-butyl-4-[[4-(2-hydroxyethyl)piperazin-1-yl]-pyridin-3-ylmethyl]phenol.
What is the SMILES notation for 2,6-ditert-butyl-4-[[4-(2-hydroxyethyl)piperazin-1-yl]-pyridin-3-ylmethyl]phenol?
The canonical SMILES for 2,6-ditert-butyl-4-[[4-(2-hydroxyethyl)piperazin-1-yl]-pyridin-3-ylmethyl]phenol is CC(C)(C)c1cc(C(c2cccnc2)N2CCN(CCO)CC2)cc(C(C)(C)C)c1O.
What is the InChIKey of 2,6-ditert-butyl-4-[[4-(2-hydroxyethyl)piperazin-1-yl]-pyridin-3-ylmethyl]phenol?
The InChIKey is BCZBEPCVKBTUCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H39N3O2/c1-25(2,3)21-16-20(17-22(24(21)31)26(4,5)6)23(19-8-7-9-27-18-19)29-12-10-28(11-13-29)14-15-30/h7-9,16-18,23,30-31H,10-15H2,1-6H3.
What are the key properties of 2,6-ditert-butyl-4-[[4-(2-hydroxyethyl)piperazin-1-yl]-pyridin-3-ylmethyl]phenol?
2,6-ditert-butyl-4-[[4-(2-hydroxyethyl)piperazin-1-yl]-pyridin-3-ylmethyl]phenol has a molecular weight of 425.62 g/mol, XLogP of 4.08, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-ditert-butyl-4-[[4-(2-hydroxyethyl)piperazin-1-yl]-pyridin-3-ylmethyl]phenol is sourced from PubChem (CID 2998271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).