2-[2-[2-oxo-2-(pyren-1-ylmethylamino)ethoxy]phenoxy]-N-(pyren-1-ylmethyl)acetamide

C44H32N2O4 — CID 163607006

About 2-[2-[2-oxo-2-(pyren-1-ylmethylamino)ethoxy]phenoxy]-N-(pyren-1-ylmethyl)acetamide

2-[2-[2-oxo-2-(pyren-1-ylmethylamino)ethoxy]phenoxy]-N-(pyren-1-ylmethyl)acetamide (PubChem CID 163607006) has the molecular formula C44H32N2O4 and a molecular weight of 652.75 g/mol. Its IUPAC name is 2-[2-[2-oxo-2-(pyren-1-ylmethylamino)ethoxy]phenoxy]-N-(pyren-1-ylmethyl)acetamide.

Molecular Properties

• Compound Name: 2-[2-[2-oxo-2-(pyren-1-ylmethylamino)ethoxy]phenoxy]-N-(pyren-1-ylmethyl)acetamide
• PubChem CID: 163607006
• Molecular Formula: C44H32N2O4
• Molecular Weight: 652.75 g/mol
• Exact Mass: 652.24
• IUPAC Name: 2-[2-[2-oxo-2-(pyren-1-ylmethylamino)ethoxy]phenoxy]-N-(pyren-1-ylmethyl)acetamide
• SMILES: O=C(COc1ccccc1OCC(=O)NCc1ccc2ccc3cccc4ccc1c2c34)NCc1ccc2ccc3cccc4ccc1c2c34
• InChI: InChI=1S/C44H32N2O4/c47-39(45-23-33-17-15-31-13-11-27-5-3-7-29-19-21-35(33)43(31)41(27)29)25-49-37-9-1-2-10-38(37)50-26-40(48)46-24-34-18-16-32-14-12-28-6-4-8-30-20-22-36(34)44(32)42(28)30/h1-22H,23-26H2,(H,45,47)(H,46,48)
• InChIKey: HCQLNJKCUZOHLK-UHFFFAOYSA-N
• XLogP: 8.87
• TPSA: 76.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.75
LogP ≤ 5	8.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-oxo-2-(pyren-1-ylmethylamino)ethoxy]phenoxy]-N-(pyren-1-ylmethyl)acetamide?

The IUPAC name of 2-[2-[2-oxo-2-(pyren-1-ylmethylamino)ethoxy]phenoxy]-N-(pyren-1-ylmethyl)acetamide (CID 163607006) is 2-[2-[2-oxo-2-(pyren-1-ylmethylamino)ethoxy]phenoxy]-N-(pyren-1-ylmethyl)acetamide.

What is the SMILES notation for 2-[2-[2-oxo-2-(pyren-1-ylmethylamino)ethoxy]phenoxy]-N-(pyren-1-ylmethyl)acetamide?

The canonical SMILES for 2-[2-[2-oxo-2-(pyren-1-ylmethylamino)ethoxy]phenoxy]-N-(pyren-1-ylmethyl)acetamide is O=C(COc1ccccc1OCC(=O)NCc1ccc2ccc3cccc4ccc1c2c34)NCc1ccc2ccc3cccc4ccc1c2c34.

What is the InChIKey of 2-[2-[2-oxo-2-(pyren-1-ylmethylamino)ethoxy]phenoxy]-N-(pyren-1-ylmethyl)acetamide?

The InChIKey is HCQLNJKCUZOHLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H32N2O4/c47-39(45-23-33-17-15-31-13-11-27-5-3-7-29-19-21-35(33)43(31)41(27)29)25-49-37-9-1-2-10-38(37)50-26-40(48)46-24-34-18-16-32-14-12-28-6-4-8-30-20-22-36(34)44(32)42(28)30/h1-22H,23-26H2,(H,45,47)(H,46,48).

What are the key properties of 2-[2-[2-oxo-2-(pyren-1-ylmethylamino)ethoxy]phenoxy]-N-(pyren-1-ylmethyl)acetamide?

2-[2-[2-oxo-2-(pyren-1-ylmethylamino)ethoxy]phenoxy]-N-(pyren-1-ylmethyl)acetamide has a molecular weight of 652.75 g/mol, XLogP of 8.87, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-oxo-2-(pyren-1-ylmethylamino)ethoxy]phenoxy]-N-(pyren-1-ylmethyl)acetamide is sourced from PubChem (CID 163607006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).