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

CID 66001
CID 66001
CID 4016538
CID 4016538
CID 6439912
CID 6439912
CID 14416585
CID 14416585
CID 14771898
CID 14771898
CID 135869163
CID 135869163
CID 135971342
CID 135971342
CID 155562949
CID 155562949
CID 29955678
CID 29955678
CID 45928083
CID 45928083
CID 73356513
CID 73356513
CID 2857335
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).