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

C26H39N3O — CID 155556957

IUPAC2,6-ditert-butyl-4-[(4-ethylpiperazin-1-yl)-pyridin-2-ylmethyl]phenol
SMILESCCN1CCN(C(c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)c2ccccn2)CC1
InChIInChI=1S/C26H39N3O/c1-8-28-13-15-29(16-14-28)23(22-11-9-10-12-27-22)19-17-20(25(2,3)4)24(30)21(18-19)26(5,6)7/h9-12,17-18,23,30H,8,13-16H2,1-7H3
InChIKeyWLWZCLIYGFDPGU-UHFFFAOYSA-N
MW409.62 g/mol
LogP5.11
Rot. Bonds4

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

2,6-ditert-butyl-4-[(4-ethylpiperazin-1-yl)-pyridin-2-ylmethyl]phenol (PubChem CID 155556957) has the molecular formula C26H39N3O and a molecular weight of 409.62 g/mol. Its IUPAC name is 2,6-ditert-butyl-4-[(4-ethylpiperazin-1-yl)-pyridin-2-ylmethyl]phenol.

Molecular Properties

Compound Name2,6-ditert-butyl-4-[(4-ethylpiperazin-1-yl)-pyridin-2-ylmethyl]phenol
PubChem CID155556957
Molecular FormulaC26H39N3O
Molecular Weight409.62 g/mol
Exact Mass409.31
IUPAC Name2,6-ditert-butyl-4-[(4-ethylpiperazin-1-yl)-pyridin-2-ylmethyl]phenol
SMILESCCN1CCN(C(c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)c2ccccn2)CC1
InChIInChI=1S/C26H39N3O/c1-8-28-13-15-29(16-14-28)23(22-11-9-10-12-27-22)19-17-20(25(2,3)4)24(30)21(18-19)26(5,6)7/h9-12,17-18,23,30H,8,13-16H2,1-7H3
InChIKeyWLWZCLIYGFDPGU-UHFFFAOYSA-N
XLogP5.11
TPSA39.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.62
LogP ≤ 55.11
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-ethylpiperazin-1-yl)-pyridin-2-ylmethyl]phenol?
The IUPAC name of 2,6-ditert-butyl-4-[(4-ethylpiperazin-1-yl)-pyridin-2-ylmethyl]phenol (CID 155556957) is 2,6-ditert-butyl-4-[(4-ethylpiperazin-1-yl)-pyridin-2-ylmethyl]phenol.
What is the SMILES notation for 2,6-ditert-butyl-4-[(4-ethylpiperazin-1-yl)-pyridin-2-ylmethyl]phenol?
The canonical SMILES for 2,6-ditert-butyl-4-[(4-ethylpiperazin-1-yl)-pyridin-2-ylmethyl]phenol is CCN1CCN(C(c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)c2ccccn2)CC1.
What is the InChIKey of 2,6-ditert-butyl-4-[(4-ethylpiperazin-1-yl)-pyridin-2-ylmethyl]phenol?
The InChIKey is WLWZCLIYGFDPGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H39N3O/c1-8-28-13-15-29(16-14-28)23(22-11-9-10-12-27-22)19-17-20(25(2,3)4)24(30)21(18-19)26(5,6)7/h9-12,17-18,23,30H,8,13-16H2,1-7H3.
What are the key properties of 2,6-ditert-butyl-4-[(4-ethylpiperazin-1-yl)-pyridin-2-ylmethyl]phenol?
2,6-ditert-butyl-4-[(4-ethylpiperazin-1-yl)-pyridin-2-ylmethyl]phenol has a molecular weight of 409.62 g/mol, XLogP of 5.11, 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-ethylpiperazin-1-yl)-pyridin-2-ylmethyl]phenol is sourced from PubChem (CID 155556957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).