3-[2-[4-[2-[[(2R)-2-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-hydroxyethyl]amino]ethyl]phenoxy]ethoxymethyl]-N-(2-methylpropyl)benzamide

C34H44N2O6 — CID 69420608

About 3-[2-[4-[2-[[(2R)-2-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-hydroxyethyl]amino]ethyl]phenoxy]ethoxymethyl]-N-(2-methylpropyl)benzamide

3-[2-[4-[2-[[(2R)-2-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-hydroxyethyl]amino]ethyl]phenoxy]ethoxymethyl]-N-(2-methylpropyl)benzamide (PubChem CID 69420608) has the molecular formula C34H44N2O6 and a molecular weight of 576.73 g/mol. Its IUPAC name is 3-[2-[4-[2-[[(2R)-2-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-hydroxyethyl]amino]ethyl]phenoxy]ethoxymethyl]-N-(2-methylpropyl)benzamide.

Molecular Properties

• Compound Name: 3-[2-[4-[2-[[(2R)-2-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-hydroxyethyl]amino]ethyl]phenoxy]ethoxymethyl]-N-(2-methylpropyl)benzamide
• PubChem CID: 69420608
• Molecular Formula: C34H44N2O6
• Molecular Weight: 576.73 g/mol
• Exact Mass: 576.32
• IUPAC Name: 3-[2-[4-[2-[[(2R)-2-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-hydroxyethyl]amino]ethyl]phenoxy]ethoxymethyl]-N-(2-methylpropyl)benzamide
• SMILES: CC(C)CNC(=O)c1cccc(COCCOc2ccc(CCNC[C@H](O)c3ccc4c(c3)COC(C)(C)O4)cc2)c1
• InChI: InChI=1S/C34H44N2O6/c1-24(2)20-36-33(38)28-7-5-6-26(18-28)22-39-16-17-40-30-11-8-25(9-12-30)14-15-35-21-31(37)27-10-13-32-29(19-27)23-41-34(3,4)42-32/h5-13,18-19,24,31,35,37H,14-17,20-23H2,1-4H3,(H,36,38)/t31-/m0/s1
• InChIKey: MWGWGBNYYKDVFA-HKBQPEDESA-N
• XLogP: 5.18
• TPSA: 98.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.73
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	3
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 3-[2-[4-[2-[[(2R)-2-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-hydroxyethyl]amino]ethyl]phenoxy]ethoxymethyl]-N-(2-methylpropyl)benzamide?

The IUPAC name of 3-[2-[4-[2-[[(2R)-2-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-hydroxyethyl]amino]ethyl]phenoxy]ethoxymethyl]-N-(2-methylpropyl)benzamide (CID 69420608) is 3-[2-[4-[2-[[(2R)-2-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-hydroxyethyl]amino]ethyl]phenoxy]ethoxymethyl]-N-(2-methylpropyl)benzamide.

What is the SMILES notation for 3-[2-[4-[2-[[(2R)-2-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-hydroxyethyl]amino]ethyl]phenoxy]ethoxymethyl]-N-(2-methylpropyl)benzamide?

The canonical SMILES for 3-[2-[4-[2-[[(2R)-2-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-hydroxyethyl]amino]ethyl]phenoxy]ethoxymethyl]-N-(2-methylpropyl)benzamide is CC(C)CNC(=O)c1cccc(COCCOc2ccc(CCNC[C@H](O)c3ccc4c(c3)COC(C)(C)O4)cc2)c1.

What is the InChIKey of 3-[2-[4-[2-[[(2R)-2-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-hydroxyethyl]amino]ethyl]phenoxy]ethoxymethyl]-N-(2-methylpropyl)benzamide?

The InChIKey is MWGWGBNYYKDVFA-HKBQPEDESA-N. The full InChI is InChI=1S/C34H44N2O6/c1-24(2)20-36-33(38)28-7-5-6-26(18-28)22-39-16-17-40-30-11-8-25(9-12-30)14-15-35-21-31(37)27-10-13-32-29(19-27)23-41-34(3,4)42-32/h5-13,18-19,24,31,35,37H,14-17,20-23H2,1-4H3,(H,36,38)/t31-/m0/s1.

What are the key properties of 3-[2-[4-[2-[[(2R)-2-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-hydroxyethyl]amino]ethyl]phenoxy]ethoxymethyl]-N-(2-methylpropyl)benzamide?

3-[2-[4-[2-[[(2R)-2-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-hydroxyethyl]amino]ethyl]phenoxy]ethoxymethyl]-N-(2-methylpropyl)benzamide has a molecular weight of 576.73 g/mol, XLogP of 5.18, 15 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[4-[2-[[(2R)-2-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-hydroxyethyl]amino]ethyl]phenoxy]ethoxymethyl]-N-(2-methylpropyl)benzamide is sourced from PubChem (CID 69420608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).