1-[2-[2-[phenanthren-9-yl-[4-(2-piperidin-1-ylethoxy)phenyl]methyl]phenyl]ethyl]piperidine

C41H46N2O — CID 3011974

About 1-[2-[2-[phenanthren-9-yl-[4-(2-piperidin-1-ylethoxy)phenyl]methyl]phenyl]ethyl]piperidine

1-[2-[2-[phenanthren-9-yl-[4-(2-piperidin-1-ylethoxy)phenyl]methyl]phenyl]ethyl]piperidine (PubChem CID 3011974) has the molecular formula C41H46N2O and a molecular weight of 582.83 g/mol. Its IUPAC name is 1-[2-[2-[phenanthren-9-yl-[4-(2-piperidin-1-ylethoxy)phenyl]methyl]phenyl]ethyl]piperidine.

Molecular Properties

• Compound Name: 1-[2-[2-[phenanthren-9-yl-[4-(2-piperidin-1-ylethoxy)phenyl]methyl]phenyl]ethyl]piperidine
• PubChem CID: 3011974
• Molecular Formula: C41H46N2O
• Molecular Weight: 582.83 g/mol
• Exact Mass: 582.36
• IUPAC Name: 1-[2-[2-[phenanthren-9-yl-[4-(2-piperidin-1-ylethoxy)phenyl]methyl]phenyl]ethyl]piperidine
• SMILES: c1ccc(C(c2ccc(OCCN3CCCCC3)cc2)c2cc3ccccc3c3ccccc23)c(CCN2CCCCC2)c1
• InChI: InChI=1S/C41H46N2O/c1-9-24-42(25-10-1)28-23-32-13-3-6-16-37(32)41(33-19-21-35(22-20-33)44-30-29-43-26-11-2-12-27-43)40-31-34-14-4-5-15-36(34)38-17-7-8-18-39(38)40/h3-8,13-22,31,41H,1-2,9-12,23-30H2
• InChIKey: CIPRDWSAISJNPG-UHFFFAOYSA-N
• XLogP: 9.07
• TPSA: 15.71 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.83
LogP ≤ 5	9.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'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 1-[2-[2-[phenanthren-9-yl-[4-(2-piperidin-1-ylethoxy)phenyl]methyl]phenyl]ethyl]piperidine?

The IUPAC name of 1-[2-[2-[phenanthren-9-yl-[4-(2-piperidin-1-ylethoxy)phenyl]methyl]phenyl]ethyl]piperidine (CID 3011974) is 1-[2-[2-[phenanthren-9-yl-[4-(2-piperidin-1-ylethoxy)phenyl]methyl]phenyl]ethyl]piperidine.

What is the SMILES notation for 1-[2-[2-[phenanthren-9-yl-[4-(2-piperidin-1-ylethoxy)phenyl]methyl]phenyl]ethyl]piperidine?

The canonical SMILES for 1-[2-[2-[phenanthren-9-yl-[4-(2-piperidin-1-ylethoxy)phenyl]methyl]phenyl]ethyl]piperidine is c1ccc(C(c2ccc(OCCN3CCCCC3)cc2)c2cc3ccccc3c3ccccc23)c(CCN2CCCCC2)c1.

What is the InChIKey of 1-[2-[2-[phenanthren-9-yl-[4-(2-piperidin-1-ylethoxy)phenyl]methyl]phenyl]ethyl]piperidine?

The InChIKey is CIPRDWSAISJNPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H46N2O/c1-9-24-42(25-10-1)28-23-32-13-3-6-16-37(32)41(33-19-21-35(22-20-33)44-30-29-43-26-11-2-12-27-43)40-31-34-14-4-5-15-36(34)38-17-7-8-18-39(38)40/h3-8,13-22,31,41H,1-2,9-12,23-30H2.

What are the key properties of 1-[2-[2-[phenanthren-9-yl-[4-(2-piperidin-1-ylethoxy)phenyl]methyl]phenyl]ethyl]piperidine?

1-[2-[2-[phenanthren-9-yl-[4-(2-piperidin-1-ylethoxy)phenyl]methyl]phenyl]ethyl]piperidine has a molecular weight of 582.83 g/mol, XLogP of 9.07, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[2-[phenanthren-9-yl-[4-(2-piperidin-1-ylethoxy)phenyl]methyl]phenyl]ethyl]piperidine is sourced from PubChem (CID 3011974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).