2-[3-[3-[3-[3-(2,3-dihydroxypropylamino)propoxy]-2-methylphenyl]-2-methylphenoxy]propylamino]-1-phenylpropane-1,3-diol

C32H44N2O6 — CID 134282695

About 2-[3-[3-[3-[3-(2,3-dihydroxypropylamino)propoxy]-2-methylphenyl]-2-methylphenoxy]propylamino]-1-phenylpropane-1,3-diol

2-[3-[3-[3-[3-(2,3-dihydroxypropylamino)propoxy]-2-methylphenyl]-2-methylphenoxy]propylamino]-1-phenylpropane-1,3-diol (PubChem CID 134282695) has the molecular formula C32H44N2O6 and a molecular weight of 552.71 g/mol. Its IUPAC name is 2-[3-[3-[3-[3-(2,3-dihydroxypropylamino)propoxy]-2-methylphenyl]-2-methylphenoxy]propylamino]-1-phenylpropane-1,3-diol.

Molecular Properties

• Compound Name: 2-[3-[3-[3-[3-(2,3-dihydroxypropylamino)propoxy]-2-methylphenyl]-2-methylphenoxy]propylamino]-1-phenylpropane-1,3-diol
• PubChem CID: 134282695
• Molecular Formula: C32H44N2O6
• Molecular Weight: 552.71 g/mol
• Exact Mass: 552.32
• IUPAC Name: 2-[3-[3-[3-[3-(2,3-dihydroxypropylamino)propoxy]-2-methylphenyl]-2-methylphenoxy]propylamino]-1-phenylpropane-1,3-diol
• SMILES: Cc1c(OCCCNCC(O)CO)cccc1-c1cccc(OCCCNC(CO)C(O)c2ccccc2)c1C
• InChI: InChI=1S/C32H44N2O6/c1-23-27(12-6-14-30(23)39-18-8-16-33-20-26(37)21-35)28-13-7-15-31(24(28)2)40-19-9-17-34-29(22-36)32(38)25-10-4-3-5-11-25/h3-7,10-15,26,29,32-38H,8-9,16-22H2,1-2H3
• InChIKey: BHSNWSZEWNJHNI-UHFFFAOYSA-N
• XLogP: 3.14
• TPSA: 123.44 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.71
LogP ≤ 5	3.14
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-[3-[3-(2,3-dihydroxypropylamino)propoxy]-2-methylphenyl]-2-methylphenoxy]propylamino]-1-phenylpropane-1,3-diol?

The IUPAC name of 2-[3-[3-[3-[3-(2,3-dihydroxypropylamino)propoxy]-2-methylphenyl]-2-methylphenoxy]propylamino]-1-phenylpropane-1,3-diol (CID 134282695) is 2-[3-[3-[3-[3-(2,3-dihydroxypropylamino)propoxy]-2-methylphenyl]-2-methylphenoxy]propylamino]-1-phenylpropane-1,3-diol.

What is the SMILES notation for 2-[3-[3-[3-[3-(2,3-dihydroxypropylamino)propoxy]-2-methylphenyl]-2-methylphenoxy]propylamino]-1-phenylpropane-1,3-diol?

The canonical SMILES for 2-[3-[3-[3-[3-(2,3-dihydroxypropylamino)propoxy]-2-methylphenyl]-2-methylphenoxy]propylamino]-1-phenylpropane-1,3-diol is Cc1c(OCCCNCC(O)CO)cccc1-c1cccc(OCCCNC(CO)C(O)c2ccccc2)c1C.

What is the InChIKey of 2-[3-[3-[3-[3-(2,3-dihydroxypropylamino)propoxy]-2-methylphenyl]-2-methylphenoxy]propylamino]-1-phenylpropane-1,3-diol?

The InChIKey is BHSNWSZEWNJHNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H44N2O6/c1-23-27(12-6-14-30(23)39-18-8-16-33-20-26(37)21-35)28-13-7-15-31(24(28)2)40-19-9-17-34-29(22-36)32(38)25-10-4-3-5-11-25/h3-7,10-15,26,29,32-38H,8-9,16-22H2,1-2H3.

What are the key properties of 2-[3-[3-[3-[3-(2,3-dihydroxypropylamino)propoxy]-2-methylphenyl]-2-methylphenoxy]propylamino]-1-phenylpropane-1,3-diol?

2-[3-[3-[3-[3-(2,3-dihydroxypropylamino)propoxy]-2-methylphenyl]-2-methylphenoxy]propylamino]-1-phenylpropane-1,3-diol has a molecular weight of 552.71 g/mol, XLogP of 3.14, 18 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[3-[3-[3-(2,3-dihydroxypropylamino)propoxy]-2-methylphenyl]-2-methylphenoxy]propylamino]-1-phenylpropane-1,3-diol is sourced from PubChem (CID 134282695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).