1-[4-[2-[6-[[(2R)-2-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-hydroxyethyl]amino]hexoxy]ethoxymethyl]phenyl]-3-phenylurea

C34H45N3O6 — CID 66845478

About 1-[4-[2-[6-[[(2R)-2-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-hydroxyethyl]amino]hexoxy]ethoxymethyl]phenyl]-3-phenylurea

1-[4-[2-[6-[[(2R)-2-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-hydroxyethyl]amino]hexoxy]ethoxymethyl]phenyl]-3-phenylurea (PubChem CID 66845478) has the molecular formula C34H45N3O6 and a molecular weight of 591.75 g/mol. Its IUPAC name is 1-[4-[2-[6-[[(2R)-2-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-hydroxyethyl]amino]hexoxy]ethoxymethyl]phenyl]-3-phenylurea.

Molecular Properties

• Compound Name: 1-[4-[2-[6-[[(2R)-2-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-hydroxyethyl]amino]hexoxy]ethoxymethyl]phenyl]-3-phenylurea
• PubChem CID: 66845478
• Molecular Formula: C34H45N3O6
• Molecular Weight: 591.75 g/mol
• Exact Mass: 591.33
• IUPAC Name: 1-[4-[2-[6-[[(2R)-2-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-hydroxyethyl]amino]hexoxy]ethoxymethyl]phenyl]-3-phenylurea
• SMILES: CC1(C)OCc2cc([C@@H](O)CNCCCCCCOCCOCc3ccc(NC(=O)Nc4ccccc4)cc3)ccc2O1
• InChI: InChI=1S/C34H45N3O6/c1-34(2)42-25-28-22-27(14-17-32(28)43-34)31(38)23-35-18-8-3-4-9-19-40-20-21-41-24-26-12-15-30(16-13-26)37-33(39)36-29-10-6-5-7-11-29/h5-7,10-17,22,31,35,38H,3-4,8-9,18-21,23-25H2,1-2H3,(H2,36,37,39)/t31-/m0/s1
• InChIKey: PKOKPKMBUPKMMX-HKBQPEDESA-N
• XLogP: 6.39
• TPSA: 110.31 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.75
LogP ≤ 5	6.39
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 1-[4-[2-[6-[[(2R)-2-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-hydroxyethyl]amino]hexoxy]ethoxymethyl]phenyl]-3-phenylurea?

The IUPAC name of 1-[4-[2-[6-[[(2R)-2-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-hydroxyethyl]amino]hexoxy]ethoxymethyl]phenyl]-3-phenylurea (CID 66845478) is 1-[4-[2-[6-[[(2R)-2-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-hydroxyethyl]amino]hexoxy]ethoxymethyl]phenyl]-3-phenylurea.

What is the SMILES notation for 1-[4-[2-[6-[[(2R)-2-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-hydroxyethyl]amino]hexoxy]ethoxymethyl]phenyl]-3-phenylurea?

The canonical SMILES for 1-[4-[2-[6-[[(2R)-2-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-hydroxyethyl]amino]hexoxy]ethoxymethyl]phenyl]-3-phenylurea is CC1(C)OCc2cc([C@@H](O)CNCCCCCCOCCOCc3ccc(NC(=O)Nc4ccccc4)cc3)ccc2O1.

What is the InChIKey of 1-[4-[2-[6-[[(2R)-2-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-hydroxyethyl]amino]hexoxy]ethoxymethyl]phenyl]-3-phenylurea?

The InChIKey is PKOKPKMBUPKMMX-HKBQPEDESA-N. The full InChI is InChI=1S/C34H45N3O6/c1-34(2)42-25-28-22-27(14-17-32(28)43-34)31(38)23-35-18-8-3-4-9-19-40-20-21-41-24-26-12-15-30(16-13-26)37-33(39)36-29-10-6-5-7-11-29/h5-7,10-17,22,31,35,38H,3-4,8-9,18-21,23-25H2,1-2H3,(H2,36,37,39)/t31-/m0/s1.

What are the key properties of 1-[4-[2-[6-[[(2R)-2-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-hydroxyethyl]amino]hexoxy]ethoxymethyl]phenyl]-3-phenylurea?

1-[4-[2-[6-[[(2R)-2-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-hydroxyethyl]amino]hexoxy]ethoxymethyl]phenyl]-3-phenylurea has a molecular weight of 591.75 g/mol, XLogP of 6.39, 17 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[2-[6-[[(2R)-2-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-hydroxyethyl]amino]hexoxy]ethoxymethyl]phenyl]-3-phenylurea is sourced from PubChem (CID 66845478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).