2,6-ditert-butyl-4-[(R)-[4-(dimethylamino)phenyl]-(4-pyridin-2-ylpiperazin-1-yl)methyl]phenol

C32H44N4O — CID 28720978

About 2,6-ditert-butyl-4-[(R)-[4-(dimethylamino)phenyl]-(4-pyridin-2-ylpiperazin-1-yl)methyl]phenol

2,6-ditert-butyl-4-[(R)-[4-(dimethylamino)phenyl]-(4-pyridin-2-ylpiperazin-1-yl)methyl]phenol (PubChem CID 28720978) has the molecular formula C32H44N4O and a molecular weight of 500.73 g/mol. Its IUPAC name is 2,6-ditert-butyl-4-[(R)-[4-(dimethylamino)phenyl]-(4-pyridin-2-ylpiperazin-1-yl)methyl]phenol.

Molecular Properties

• Compound Name: 2,6-ditert-butyl-4-[(R)-[4-(dimethylamino)phenyl]-(4-pyridin-2-ylpiperazin-1-yl)methyl]phenol
• PubChem CID: 28720978
• Molecular Formula: C32H44N4O
• Molecular Weight: 500.73 g/mol
• Exact Mass: 500.35
• IUPAC Name: 2,6-ditert-butyl-4-[(R)-[4-(dimethylamino)phenyl]-(4-pyridin-2-ylpiperazin-1-yl)methyl]phenol
• SMILES: CN(C)c1ccc([C@H](c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)N2CCN(c3ccccn3)CC2)cc1
• InChI: InChI=1S/C32H44N4O/c1-31(2,3)26-21-24(22-27(30(26)37)32(4,5)6)29(23-12-14-25(15-13-23)34(7)8)36-19-17-35(18-20-36)28-11-9-10-16-33-28/h9-16,21-22,29,37H,17-20H2,1-8H3/t29-/m1/s1
• InChIKey: QJUUPWYDHZUNDY-GDLZYMKVSA-N
• XLogP: 6.36
• TPSA: 42.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.73
LogP ≤ 5	6.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,6-ditert-butyl-4-[(R)-[4-(dimethylamino)phenyl]-(4-pyridin-2-ylpiperazin-1-yl)methyl]phenol?

The IUPAC name of 2,6-ditert-butyl-4-[(R)-[4-(dimethylamino)phenyl]-(4-pyridin-2-ylpiperazin-1-yl)methyl]phenol (CID 28720978) is 2,6-ditert-butyl-4-[(R)-[4-(dimethylamino)phenyl]-(4-pyridin-2-ylpiperazin-1-yl)methyl]phenol.

What is the SMILES notation for 2,6-ditert-butyl-4-[(R)-[4-(dimethylamino)phenyl]-(4-pyridin-2-ylpiperazin-1-yl)methyl]phenol?

The canonical SMILES for 2,6-ditert-butyl-4-[(R)-[4-(dimethylamino)phenyl]-(4-pyridin-2-ylpiperazin-1-yl)methyl]phenol is CN(C)c1ccc([C@H](c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)N2CCN(c3ccccn3)CC2)cc1.

What is the InChIKey of 2,6-ditert-butyl-4-[(R)-[4-(dimethylamino)phenyl]-(4-pyridin-2-ylpiperazin-1-yl)methyl]phenol?

The InChIKey is QJUUPWYDHZUNDY-GDLZYMKVSA-N. The full InChI is InChI=1S/C32H44N4O/c1-31(2,3)26-21-24(22-27(30(26)37)32(4,5)6)29(23-12-14-25(15-13-23)34(7)8)36-19-17-35(18-20-36)28-11-9-10-16-33-28/h9-16,21-22,29,37H,17-20H2,1-8H3/t29-/m1/s1.

What are the key properties of 2,6-ditert-butyl-4-[(R)-[4-(dimethylamino)phenyl]-(4-pyridin-2-ylpiperazin-1-yl)methyl]phenol?

2,6-ditert-butyl-4-[(R)-[4-(dimethylamino)phenyl]-(4-pyridin-2-ylpiperazin-1-yl)methyl]phenol has a molecular weight of 500.73 g/mol, XLogP of 6.36, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2,6-ditert-butyl-4-[(R)-[4-(dimethylamino)phenyl]-(4-pyridin-2-ylpiperazin-1-yl)methyl]phenol is sourced from PubChem (CID 28720978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).