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

C28H43N3O — CID 155520995

IUPAC2,6-ditert-butyl-4-[(4-butylpiperazin-1-yl)-pyridin-2-ylmethyl]phenol
SMILESCCCCN1CCN(C(c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)c2ccccn2)CC1
InChIInChI=1S/C28H43N3O/c1-8-9-14-30-15-17-31(18-16-30)25(24-12-10-11-13-29-24)21-19-22(27(2,3)4)26(32)23(20-21)28(5,6)7/h10-13,19-20,25,32H,8-9,14-18H2,1-7H3
InChIKeyOLUNQMXVZHIGSL-UHFFFAOYSA-N
MW437.67 g/mol
LogP5.89
Rot. Bonds6

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

2,6-ditert-butyl-4-[(4-butylpiperazin-1-yl)-pyridin-2-ylmethyl]phenol (PubChem CID 155520995) has the molecular formula C28H43N3O and a molecular weight of 437.67 g/mol. Its IUPAC name is 2,6-ditert-butyl-4-[(4-butylpiperazin-1-yl)-pyridin-2-ylmethyl]phenol.

Molecular Properties

Compound Name2,6-ditert-butyl-4-[(4-butylpiperazin-1-yl)-pyridin-2-ylmethyl]phenol
PubChem CID155520995
Molecular FormulaC28H43N3O
Molecular Weight437.67 g/mol
Exact Mass437.34
IUPAC Name2,6-ditert-butyl-4-[(4-butylpiperazin-1-yl)-pyridin-2-ylmethyl]phenol
SMILESCCCCN1CCN(C(c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)c2ccccn2)CC1
InChIInChI=1S/C28H43N3O/c1-8-9-14-30-15-17-31(18-16-30)25(24-12-10-11-13-29-24)21-19-22(27(2,3)4)26(32)23(20-21)28(5,6)7/h10-13,19-20,25,32H,8-9,14-18H2,1-7H3
InChIKeyOLUNQMXVZHIGSL-UHFFFAOYSA-N
XLogP5.89
TPSA39.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
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-butylpiperazin-1-yl)-pyridin-2-ylmethyl]phenol?
The IUPAC name of 2,6-ditert-butyl-4-[(4-butylpiperazin-1-yl)-pyridin-2-ylmethyl]phenol (CID 155520995) is 2,6-ditert-butyl-4-[(4-butylpiperazin-1-yl)-pyridin-2-ylmethyl]phenol.
What is the SMILES notation for 2,6-ditert-butyl-4-[(4-butylpiperazin-1-yl)-pyridin-2-ylmethyl]phenol?
The canonical SMILES for 2,6-ditert-butyl-4-[(4-butylpiperazin-1-yl)-pyridin-2-ylmethyl]phenol is CCCCN1CCN(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-butylpiperazin-1-yl)-pyridin-2-ylmethyl]phenol?
The InChIKey is OLUNQMXVZHIGSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H43N3O/c1-8-9-14-30-15-17-31(18-16-30)25(24-12-10-11-13-29-24)21-19-22(27(2,3)4)26(32)23(20-21)28(5,6)7/h10-13,19-20,25,32H,8-9,14-18H2,1-7H3.
What are the key properties of 2,6-ditert-butyl-4-[(4-butylpiperazin-1-yl)-pyridin-2-ylmethyl]phenol?
2,6-ditert-butyl-4-[(4-butylpiperazin-1-yl)-pyridin-2-ylmethyl]phenol has a molecular weight of 437.67 g/mol, XLogP of 5.89, 6 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-butylpiperazin-1-yl)-pyridin-2-ylmethyl]phenol is sourced from PubChem (CID 155520995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).