N-[3-[2-[6-[[2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]ethoxymethyl]phenyl]-N-phenylacetamide

C32H42N2O6 — CID 69178105

About N-[3-[2-[6-[[2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]ethoxymethyl]phenyl]-N-phenylacetamide

N-[3-[2-[6-[[2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]ethoxymethyl]phenyl]-N-phenylacetamide (PubChem CID 69178105) has the molecular formula C32H42N2O6 and a molecular weight of 550.70 g/mol. Its IUPAC name is N-[3-[2-[6-[[2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]ethoxymethyl]phenyl]-N-phenylacetamide.

Molecular Properties

• Compound Name: N-[3-[2-[6-[[2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]ethoxymethyl]phenyl]-N-phenylacetamide
• PubChem CID: 69178105
• Molecular Formula: C32H42N2O6
• Molecular Weight: 550.70 g/mol
• Exact Mass: 550.30
• IUPAC Name: N-[3-[2-[6-[[2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]ethoxymethyl]phenyl]-N-phenylacetamide
• SMILES: CC(=O)N(c1ccccc1)c1cccc(COCCOCCCCCCNCC(O)c2ccc(O)c(CO)c2)c1
• InChI: InChI=1S/C32H42N2O6/c1-25(36)34(29-11-5-4-6-12-29)30-13-9-10-26(20-30)24-40-19-18-39-17-8-3-2-7-16-33-22-32(38)27-14-15-31(37)28(21-27)23-35/h4-6,9-15,20-21,32-33,35,37-38H,2-3,7-8,16-19,22-24H2,1H3
• InChIKey: NYSWQKXBOZGFPV-UHFFFAOYSA-N
• XLogP: 4.99
• TPSA: 111.49 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 18
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.70
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[6-[[2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]ethoxymethyl]phenyl]-N-phenylacetamide?

The IUPAC name of N-[3-[2-[6-[[2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]ethoxymethyl]phenyl]-N-phenylacetamide (CID 69178105) is N-[3-[2-[6-[[2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]ethoxymethyl]phenyl]-N-phenylacetamide.

What is the SMILES notation for N-[3-[2-[6-[[2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]ethoxymethyl]phenyl]-N-phenylacetamide?

The canonical SMILES for N-[3-[2-[6-[[2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]ethoxymethyl]phenyl]-N-phenylacetamide is CC(=O)N(c1ccccc1)c1cccc(COCCOCCCCCCNCC(O)c2ccc(O)c(CO)c2)c1.

What is the InChIKey of N-[3-[2-[6-[[2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]ethoxymethyl]phenyl]-N-phenylacetamide?

The InChIKey is NYSWQKXBOZGFPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42N2O6/c1-25(36)34(29-11-5-4-6-12-29)30-13-9-10-26(20-30)24-40-19-18-39-17-8-3-2-7-16-33-22-32(38)27-14-15-31(37)28(21-27)23-35/h4-6,9-15,20-21,32-33,35,37-38H,2-3,7-8,16-19,22-24H2,1H3.

What are the key properties of N-[3-[2-[6-[[2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]ethoxymethyl]phenyl]-N-phenylacetamide?

N-[3-[2-[6-[[2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]ethoxymethyl]phenyl]-N-phenylacetamide has a molecular weight of 550.70 g/mol, XLogP of 4.99, 18 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[2-[6-[[2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]ethoxymethyl]phenyl]-N-phenylacetamide is sourced from PubChem (CID 69178105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).