2,6-ditert-butyl-4-[(4-tert-butylpiperazin-1-yl)-pyridin-2-ylmethyl]phenol

C28H43N3O — CID 155524347

IUPAC2,6-ditert-butyl-4-[(4-tert-butylpiperazin-1-yl)-pyridin-2-ylmethyl]phenol
SMILESCC(C)(C)c1cc(C(c2ccccn2)N2CCN(C(C)(C)C)CC2)cc(C(C)(C)C)c1O
InChIInChI=1S/C28H43N3O/c1-26(2,3)21-18-20(19-22(25(21)32)27(4,5)6)24(23-12-10-11-13-29-23)30-14-16-31(17-15-30)28(7,8)9/h10-13,18-19,24,32H,14-17H2,1-9H3
InChIKeyUDNYKXHBXWUVQU-UHFFFAOYSA-N
MW437.67 g/mol
LogP5.89
Rot. Bonds3

About 2,6-ditert-butyl-4-[(4-tert-butylpiperazin-1-yl)-pyridin-2-ylmethyl]phenol

2,6-ditert-butyl-4-[(4-tert-butylpiperazin-1-yl)-pyridin-2-ylmethyl]phenol (PubChem CID 155524347) has the molecular formula C28H43N3O and a molecular weight of 437.67 g/mol. Its IUPAC name is 2,6-ditert-butyl-4-[(4-tert-butylpiperazin-1-yl)-pyridin-2-ylmethyl]phenol.

Molecular Properties

Compound Name2,6-ditert-butyl-4-[(4-tert-butylpiperazin-1-yl)-pyridin-2-ylmethyl]phenol
PubChem CID155524347
Molecular FormulaC28H43N3O
Molecular Weight437.67 g/mol
Exact Mass437.34
IUPAC Name2,6-ditert-butyl-4-[(4-tert-butylpiperazin-1-yl)-pyridin-2-ylmethyl]phenol
SMILESCC(C)(C)c1cc(C(c2ccccn2)N2CCN(C(C)(C)C)CC2)cc(C(C)(C)C)c1O
InChIInChI=1S/C28H43N3O/c1-26(2,3)21-18-20(19-22(25(21)32)27(4,5)6)24(23-12-10-11-13-29-23)30-14-16-31(17-15-30)28(7,8)9/h10-13,18-19,24,32H,14-17H2,1-9H3
InChIKeyUDNYKXHBXWUVQU-UHFFFAOYSA-N
XLogP5.89
TPSA39.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.67
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,6-ditert-butyl-4-[(4-tert-butylpiperazin-1-yl)-pyridin-2-ylmethyl]phenol?
The IUPAC name of 2,6-ditert-butyl-4-[(4-tert-butylpiperazin-1-yl)-pyridin-2-ylmethyl]phenol (CID 155524347) is 2,6-ditert-butyl-4-[(4-tert-butylpiperazin-1-yl)-pyridin-2-ylmethyl]phenol.
What is the SMILES notation for 2,6-ditert-butyl-4-[(4-tert-butylpiperazin-1-yl)-pyridin-2-ylmethyl]phenol?
The canonical SMILES for 2,6-ditert-butyl-4-[(4-tert-butylpiperazin-1-yl)-pyridin-2-ylmethyl]phenol is CC(C)(C)c1cc(C(c2ccccn2)N2CCN(C(C)(C)C)CC2)cc(C(C)(C)C)c1O.
What is the InChIKey of 2,6-ditert-butyl-4-[(4-tert-butylpiperazin-1-yl)-pyridin-2-ylmethyl]phenol?
The InChIKey is UDNYKXHBXWUVQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H43N3O/c1-26(2,3)21-18-20(19-22(25(21)32)27(4,5)6)24(23-12-10-11-13-29-23)30-14-16-31(17-15-30)28(7,8)9/h10-13,18-19,24,32H,14-17H2,1-9H3.
What are the key properties of 2,6-ditert-butyl-4-[(4-tert-butylpiperazin-1-yl)-pyridin-2-ylmethyl]phenol?
2,6-ditert-butyl-4-[(4-tert-butylpiperazin-1-yl)-pyridin-2-ylmethyl]phenol has a molecular weight of 437.67 g/mol, XLogP of 5.89, 3 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-tert-butylpiperazin-1-yl)-pyridin-2-ylmethyl]phenol is sourced from PubChem (CID 155524347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).