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

C27H41N3O — CID 155522425

IUPAC2,6-ditert-butyl-4-[(4-propan-2-ylpiperazin-1-yl)-pyridin-2-ylmethyl]phenol
SMILESCC(C)N1CCN(C(c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)c2ccccn2)CC1
InChIInChI=1S/C27H41N3O/c1-19(2)29-13-15-30(16-14-29)24(23-11-9-10-12-28-23)20-17-21(26(3,4)5)25(31)22(18-20)27(6,7)8/h9-12,17-19,24,31H,13-16H2,1-8H3
InChIKeySLKWFYPRHXUEKS-UHFFFAOYSA-N
MW423.65 g/mol
LogP5.50
Rot. Bonds4

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

2,6-ditert-butyl-4-[(4-propan-2-ylpiperazin-1-yl)-pyridin-2-ylmethyl]phenol (PubChem CID 155522425) has the molecular formula C27H41N3O and a molecular weight of 423.65 g/mol. Its IUPAC name is 2,6-ditert-butyl-4-[(4-propan-2-ylpiperazin-1-yl)-pyridin-2-ylmethyl]phenol.

Molecular Properties

Compound Name2,6-ditert-butyl-4-[(4-propan-2-ylpiperazin-1-yl)-pyridin-2-ylmethyl]phenol
PubChem CID155522425
Molecular FormulaC27H41N3O
Molecular Weight423.65 g/mol
Exact Mass423.32
IUPAC Name2,6-ditert-butyl-4-[(4-propan-2-ylpiperazin-1-yl)-pyridin-2-ylmethyl]phenol
SMILESCC(C)N1CCN(C(c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)c2ccccn2)CC1
InChIInChI=1S/C27H41N3O/c1-19(2)29-13-15-30(16-14-29)24(23-11-9-10-12-28-23)20-17-21(26(3,4)5)25(31)22(18-20)27(6,7)8/h9-12,17-19,24,31H,13-16H2,1-8H3
InChIKeySLKWFYPRHXUEKS-UHFFFAOYSA-N
XLogP5.50
TPSA39.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.65
LogP ≤ 55.50
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-propan-2-ylpiperazin-1-yl)-pyridin-2-ylmethyl]phenol?
The IUPAC name of 2,6-ditert-butyl-4-[(4-propan-2-ylpiperazin-1-yl)-pyridin-2-ylmethyl]phenol (CID 155522425) is 2,6-ditert-butyl-4-[(4-propan-2-ylpiperazin-1-yl)-pyridin-2-ylmethyl]phenol.
What is the SMILES notation for 2,6-ditert-butyl-4-[(4-propan-2-ylpiperazin-1-yl)-pyridin-2-ylmethyl]phenol?
The canonical SMILES for 2,6-ditert-butyl-4-[(4-propan-2-ylpiperazin-1-yl)-pyridin-2-ylmethyl]phenol is CC(C)N1CCN(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-propan-2-ylpiperazin-1-yl)-pyridin-2-ylmethyl]phenol?
The InChIKey is SLKWFYPRHXUEKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H41N3O/c1-19(2)29-13-15-30(16-14-29)24(23-11-9-10-12-28-23)20-17-21(26(3,4)5)25(31)22(18-20)27(6,7)8/h9-12,17-19,24,31H,13-16H2,1-8H3.
What are the key properties of 2,6-ditert-butyl-4-[(4-propan-2-ylpiperazin-1-yl)-pyridin-2-ylmethyl]phenol?
2,6-ditert-butyl-4-[(4-propan-2-ylpiperazin-1-yl)-pyridin-2-ylmethyl]phenol has a molecular weight of 423.65 g/mol, XLogP of 5.50, 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-propan-2-ylpiperazin-1-yl)-pyridin-2-ylmethyl]phenol is sourced from PubChem (CID 155522425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).