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

C35H47N3O5 — CID 69445755

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

1-[3-[4-[6-[[(2R)-2-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-hydroxyethyl]amino]hexoxy]butyl]phenyl]-3-phenylurea (PubChem CID 69445755) has the molecular formula C35H47N3O5 and a molecular weight of 589.78 g/mol. Its IUPAC name is 1-[3-[4-[6-[[(2R)-2-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-hydroxyethyl]amino]hexoxy]butyl]phenyl]-3-phenylurea.

Molecular Properties

• Compound Name: 1-[3-[4-[6-[[(2R)-2-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-hydroxyethyl]amino]hexoxy]butyl]phenyl]-3-phenylurea
• PubChem CID: 69445755
• Molecular Formula: C35H47N3O5
• Molecular Weight: 589.78 g/mol
• Exact Mass: 589.35
• IUPAC Name: 1-[3-[4-[6-[[(2R)-2-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-hydroxyethyl]amino]hexoxy]butyl]phenyl]-3-phenylurea
• SMILES: CC1(C)OCc2cc([C@@H](O)CNCCCCCCOCCCCc3cccc(NC(=O)Nc4ccccc4)c3)ccc2O1
• InChI: InChI=1S/C35H47N3O5/c1-35(2)42-26-29-24-28(18-19-33(29)43-35)32(39)25-36-20-9-3-4-10-21-41-22-11-8-13-27-14-12-17-31(23-27)38-34(40)37-30-15-6-5-7-16-30/h5-7,12,14-19,23-24,32,36,39H,3-4,8-11,13,20-22,25-26H2,1-2H3,(H2,37,38,40)/t32-/m0/s1
• InChIKey: OYLJDPVVZSQVFU-YTTGMZPUSA-N
• XLogP: 7.20
• TPSA: 101.08 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 17
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.78
LogP ≤ 5	7.20
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 1-[3-[4-[6-[[(2R)-2-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-hydroxyethyl]amino]hexoxy]butyl]phenyl]-3-phenylurea (CID 69445755) is 1-[3-[4-[6-[[(2R)-2-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-hydroxyethyl]amino]hexoxy]butyl]phenyl]-3-phenylurea.

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

The canonical SMILES for 1-[3-[4-[6-[[(2R)-2-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-hydroxyethyl]amino]hexoxy]butyl]phenyl]-3-phenylurea is CC1(C)OCc2cc([C@@H](O)CNCCCCCCOCCCCc3cccc(NC(=O)Nc4ccccc4)c3)ccc2O1.

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

The InChIKey is OYLJDPVVZSQVFU-YTTGMZPUSA-N. The full InChI is InChI=1S/C35H47N3O5/c1-35(2)42-26-29-24-28(18-19-33(29)43-35)32(39)25-36-20-9-3-4-10-21-41-22-11-8-13-27-14-12-17-31(23-27)38-34(40)37-30-15-6-5-7-16-30/h5-7,12,14-19,23-24,32,36,39H,3-4,8-11,13,20-22,25-26H2,1-2H3,(H2,37,38,40)/t32-/m0/s1.

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

1-[3-[4-[6-[[(2R)-2-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-hydroxyethyl]amino]hexoxy]butyl]phenyl]-3-phenylurea has a molecular weight of 589.78 g/mol, XLogP of 7.20, 17 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[4-[6-[[(2R)-2-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-hydroxyethyl]amino]hexoxy]butyl]phenyl]-3-phenylurea is sourced from PubChem (CID 69445755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).