3-[3-[3-[6-[[(2R)-2-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-hydroxyethyl]amino]hexoxy]propyl]phenyl]-5-hydroxy-1H-imidazol-2-one

C30H41N3O6 — CID 91571892

About 3-[3-[3-[6-[[(2R)-2-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-hydroxyethyl]amino]hexoxy]propyl]phenyl]-5-hydroxy-1H-imidazol-2-one

3-[3-[3-[6-[[(2R)-2-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-hydroxyethyl]amino]hexoxy]propyl]phenyl]-5-hydroxy-1H-imidazol-2-one (PubChem CID 91571892) has the molecular formula C30H41N3O6 and a molecular weight of 539.67 g/mol. Its IUPAC name is 3-[3-[3-[6-[[(2R)-2-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-hydroxyethyl]amino]hexoxy]propyl]phenyl]-5-hydroxy-1H-imidazol-2-one.

Molecular Properties

• Compound Name: 3-[3-[3-[6-[[(2R)-2-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-hydroxyethyl]amino]hexoxy]propyl]phenyl]-5-hydroxy-1H-imidazol-2-one
• PubChem CID: 91571892
• Molecular Formula: C30H41N3O6
• Molecular Weight: 539.67 g/mol
• Exact Mass: 539.30
• IUPAC Name: 3-[3-[3-[6-[[(2R)-2-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-hydroxyethyl]amino]hexoxy]propyl]phenyl]-5-hydroxy-1H-imidazol-2-one
• SMILES: CC1(C)OCc2cc([C@@H](O)CNCCCCCCOCCCc3cccc(-n4cc(O)[nH]c4=O)c3)ccc2O1
• InChI: InChI=1S/C30H41N3O6/c1-30(2)38-21-24-18-23(12-13-27(24)39-30)26(34)19-31-14-5-3-4-6-15-37-16-8-10-22-9-7-11-25(17-22)33-20-28(35)32-29(33)36/h7,9,11-13,17-18,20,26,31,34-35H,3-6,8,10,14-16,19,21H2,1-2H3,(H,32,36)/t26-/m0/s1
• InChIKey: FGWHCKDAAQBFEK-SANMLTNESA-N
• XLogP: 4.35
• TPSA: 117.97 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.67
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	4
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 3-[3-[3-[6-[[(2R)-2-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-hydroxyethyl]amino]hexoxy]propyl]phenyl]-5-hydroxy-1H-imidazol-2-one?

The IUPAC name of 3-[3-[3-[6-[[(2R)-2-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-hydroxyethyl]amino]hexoxy]propyl]phenyl]-5-hydroxy-1H-imidazol-2-one (CID 91571892) is 3-[3-[3-[6-[[(2R)-2-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-hydroxyethyl]amino]hexoxy]propyl]phenyl]-5-hydroxy-1H-imidazol-2-one.

What is the SMILES notation for 3-[3-[3-[6-[[(2R)-2-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-hydroxyethyl]amino]hexoxy]propyl]phenyl]-5-hydroxy-1H-imidazol-2-one?

The canonical SMILES for 3-[3-[3-[6-[[(2R)-2-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-hydroxyethyl]amino]hexoxy]propyl]phenyl]-5-hydroxy-1H-imidazol-2-one is CC1(C)OCc2cc([C@@H](O)CNCCCCCCOCCCc3cccc(-n4cc(O)[nH]c4=O)c3)ccc2O1.

What is the InChIKey of 3-[3-[3-[6-[[(2R)-2-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-hydroxyethyl]amino]hexoxy]propyl]phenyl]-5-hydroxy-1H-imidazol-2-one?

The InChIKey is FGWHCKDAAQBFEK-SANMLTNESA-N. The full InChI is InChI=1S/C30H41N3O6/c1-30(2)38-21-24-18-23(12-13-27(24)39-30)26(34)19-31-14-5-3-4-6-15-37-16-8-10-22-9-7-11-25(17-22)33-20-28(35)32-29(33)36/h7,9,11-13,17-18,20,26,31,34-35H,3-6,8,10,14-16,19,21H2,1-2H3,(H,32,36)/t26-/m0/s1.

What are the key properties of 3-[3-[3-[6-[[(2R)-2-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-hydroxyethyl]amino]hexoxy]propyl]phenyl]-5-hydroxy-1H-imidazol-2-one?

3-[3-[3-[6-[[(2R)-2-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-hydroxyethyl]amino]hexoxy]propyl]phenyl]-5-hydroxy-1H-imidazol-2-one has a molecular weight of 539.67 g/mol, XLogP of 4.35, 15 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[3-[6-[[(2R)-2-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-hydroxyethyl]amino]hexoxy]propyl]phenyl]-5-hydroxy-1H-imidazol-2-one is sourced from PubChem (CID 91571892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).