4-[phenanthren-9-yl-[4-[2-(2-piperidin-1-ylethylamino)ethoxy]phenyl]methyl]phenol

C36H38N2O2 — CID 16727861

About 4-[phenanthren-9-yl-[4-[2-(2-piperidin-1-ylethylamino)ethoxy]phenyl]methyl]phenol

4-[phenanthren-9-yl-[4-[2-(2-piperidin-1-ylethylamino)ethoxy]phenyl]methyl]phenol (PubChem CID 16727861) has the molecular formula C36H38N2O2 and a molecular weight of 530.71 g/mol. Its IUPAC name is 4-[phenanthren-9-yl-[4-[2-(2-piperidin-1-ylethylamino)ethoxy]phenyl]methyl]phenol.

Molecular Properties

• Compound Name: 4-[phenanthren-9-yl-[4-[2-(2-piperidin-1-ylethylamino)ethoxy]phenyl]methyl]phenol
• PubChem CID: 16727861
• Molecular Formula: C36H38N2O2
• Molecular Weight: 530.71 g/mol
• Exact Mass: 530.29
• IUPAC Name: 4-[phenanthren-9-yl-[4-[2-(2-piperidin-1-ylethylamino)ethoxy]phenyl]methyl]phenol
• SMILES: Oc1ccc(C(c2ccc(OCCNCCN3CCCCC3)cc2)c2cc3ccccc3c3ccccc23)cc1
• InChI: InChI=1S/C36H38N2O2/c39-30-16-12-27(13-17-30)36(35-26-29-8-2-3-9-32(29)33-10-4-5-11-34(33)35)28-14-18-31(19-15-28)40-25-21-37-20-24-38-22-6-1-7-23-38/h2-5,8-19,26,36-37,39H,1,6-7,20-25H2
• InChIKey: LTRZGKINNLBSQH-UHFFFAOYSA-N
• XLogP: 7.33
• TPSA: 44.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.71
LogP ≤ 5	7.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[phenanthren-9-yl-[4-[2-(2-piperidin-1-ylethylamino)ethoxy]phenyl]methyl]phenol?

The IUPAC name of 4-[phenanthren-9-yl-[4-[2-(2-piperidin-1-ylethylamino)ethoxy]phenyl]methyl]phenol (CID 16727861) is 4-[phenanthren-9-yl-[4-[2-(2-piperidin-1-ylethylamino)ethoxy]phenyl]methyl]phenol.

What is the SMILES notation for 4-[phenanthren-9-yl-[4-[2-(2-piperidin-1-ylethylamino)ethoxy]phenyl]methyl]phenol?

The canonical SMILES for 4-[phenanthren-9-yl-[4-[2-(2-piperidin-1-ylethylamino)ethoxy]phenyl]methyl]phenol is Oc1ccc(C(c2ccc(OCCNCCN3CCCCC3)cc2)c2cc3ccccc3c3ccccc23)cc1.

What is the InChIKey of 4-[phenanthren-9-yl-[4-[2-(2-piperidin-1-ylethylamino)ethoxy]phenyl]methyl]phenol?

The InChIKey is LTRZGKINNLBSQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38N2O2/c39-30-16-12-27(13-17-30)36(35-26-29-8-2-3-9-32(29)33-10-4-5-11-34(33)35)28-14-18-31(19-15-28)40-25-21-37-20-24-38-22-6-1-7-23-38/h2-5,8-19,26,36-37,39H,1,6-7,20-25H2.

What are the key properties of 4-[phenanthren-9-yl-[4-[2-(2-piperidin-1-ylethylamino)ethoxy]phenyl]methyl]phenol?

4-[phenanthren-9-yl-[4-[2-(2-piperidin-1-ylethylamino)ethoxy]phenyl]methyl]phenol has a molecular weight of 530.71 g/mol, XLogP of 7.33, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[phenanthren-9-yl-[4-[2-(2-piperidin-1-ylethylamino)ethoxy]phenyl]methyl]phenol is sourced from PubChem (CID 16727861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).