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

C25H37N3O — CID 155563652

IUPAC2,6-ditert-butyl-4-[(4-methylpiperazin-1-yl)-pyridin-2-ylmethyl]phenol
SMILESCN1CCN(C(c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)c2ccccn2)CC1
InChIInChI=1S/C25H37N3O/c1-24(2,3)19-16-18(17-20(23(19)29)25(4,5)6)22(21-10-8-9-11-26-21)28-14-12-27(7)13-15-28/h8-11,16-17,22,29H,12-15H2,1-7H3
InChIKeyNXYAUMBWXZECSU-UHFFFAOYSA-N
MW395.59 g/mol
LogP4.72
Rot. Bonds3

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

2,6-ditert-butyl-4-[(4-methylpiperazin-1-yl)-pyridin-2-ylmethyl]phenol (PubChem CID 155563652) has the molecular formula C25H37N3O and a molecular weight of 395.59 g/mol. Its IUPAC name is 2,6-ditert-butyl-4-[(4-methylpiperazin-1-yl)-pyridin-2-ylmethyl]phenol.

Molecular Properties

Compound Name2,6-ditert-butyl-4-[(4-methylpiperazin-1-yl)-pyridin-2-ylmethyl]phenol
PubChem CID155563652
Molecular FormulaC25H37N3O
Molecular Weight395.59 g/mol
Exact Mass395.29
IUPAC Name2,6-ditert-butyl-4-[(4-methylpiperazin-1-yl)-pyridin-2-ylmethyl]phenol
SMILESCN1CCN(C(c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)c2ccccn2)CC1
InChIInChI=1S/C25H37N3O/c1-24(2,3)19-16-18(17-20(23(19)29)25(4,5)6)22(21-10-8-9-11-26-21)28-14-12-27(7)13-15-28/h8-11,16-17,22,29H,12-15H2,1-7H3
InChIKeyNXYAUMBWXZECSU-UHFFFAOYSA-N
XLogP4.72
TPSA39.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.59
LogP ≤ 54.72
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-methylpiperazin-1-yl)-pyridin-2-ylmethyl]phenol?
The IUPAC name of 2,6-ditert-butyl-4-[(4-methylpiperazin-1-yl)-pyridin-2-ylmethyl]phenol (CID 155563652) is 2,6-ditert-butyl-4-[(4-methylpiperazin-1-yl)-pyridin-2-ylmethyl]phenol.
What is the SMILES notation for 2,6-ditert-butyl-4-[(4-methylpiperazin-1-yl)-pyridin-2-ylmethyl]phenol?
The canonical SMILES for 2,6-ditert-butyl-4-[(4-methylpiperazin-1-yl)-pyridin-2-ylmethyl]phenol is CN1CCN(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-methylpiperazin-1-yl)-pyridin-2-ylmethyl]phenol?
The InChIKey is NXYAUMBWXZECSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37N3O/c1-24(2,3)19-16-18(17-20(23(19)29)25(4,5)6)22(21-10-8-9-11-26-21)28-14-12-27(7)13-15-28/h8-11,16-17,22,29H,12-15H2,1-7H3.
What are the key properties of 2,6-ditert-butyl-4-[(4-methylpiperazin-1-yl)-pyridin-2-ylmethyl]phenol?
2,6-ditert-butyl-4-[(4-methylpiperazin-1-yl)-pyridin-2-ylmethyl]phenol has a molecular weight of 395.59 g/mol, XLogP of 4.72, 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-methylpiperazin-1-yl)-pyridin-2-ylmethyl]phenol is sourced from PubChem (CID 155563652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).