benzyl-[2-[6-[[2-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-hydroxyethyl]amino]hexoxy]ethyl]carbamic acid

C28H40N2O6 — CID 67453370

About benzyl-[2-[6-[[2-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-hydroxyethyl]amino]hexoxy]ethyl]carbamic acid

benzyl-[2-[6-[[2-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-hydroxyethyl]amino]hexoxy]ethyl]carbamic acid (PubChem CID 67453370) has the molecular formula C28H40N2O6 and a molecular weight of 500.64 g/mol. Its IUPAC name is benzyl-[2-[6-[[2-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-hydroxyethyl]amino]hexoxy]ethyl]carbamic acid.

Molecular Properties

• Compound Name: benzyl-[2-[6-[[2-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-hydroxyethyl]amino]hexoxy]ethyl]carbamic acid
• PubChem CID: 67453370
• Molecular Formula: C28H40N2O6
• Molecular Weight: 500.64 g/mol
• Exact Mass: 500.29
• IUPAC Name: benzyl-[2-[6-[[2-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-hydroxyethyl]amino]hexoxy]ethyl]carbamic acid
• SMILES: CC1(C)OCc2cc(C(O)CNCCCCCCOCCN(Cc3ccccc3)C(=O)O)ccc2O1
• InChI: InChI=1S/C28H40N2O6/c1-28(2)35-21-24-18-23(12-13-26(24)36-28)25(31)19-29-14-8-3-4-9-16-34-17-15-30(27(32)33)20-22-10-6-5-7-11-22/h5-7,10-13,18,25,29,31H,3-4,8-9,14-17,19-21H2,1-2H3,(H,32,33)
• InChIKey: JZPLZDALPSFGEU-UHFFFAOYSA-N
• XLogP: 4.71
• TPSA: 100.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.64
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	3
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 benzyl-[2-[6-[[2-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-hydroxyethyl]amino]hexoxy]ethyl]carbamic acid?

The IUPAC name of benzyl-[2-[6-[[2-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-hydroxyethyl]amino]hexoxy]ethyl]carbamic acid (CID 67453370) is benzyl-[2-[6-[[2-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-hydroxyethyl]amino]hexoxy]ethyl]carbamic acid.

What is the SMILES notation for benzyl-[2-[6-[[2-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-hydroxyethyl]amino]hexoxy]ethyl]carbamic acid?

The canonical SMILES for benzyl-[2-[6-[[2-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-hydroxyethyl]amino]hexoxy]ethyl]carbamic acid is CC1(C)OCc2cc(C(O)CNCCCCCCOCCN(Cc3ccccc3)C(=O)O)ccc2O1.

What is the InChIKey of benzyl-[2-[6-[[2-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-hydroxyethyl]amino]hexoxy]ethyl]carbamic acid?

The InChIKey is JZPLZDALPSFGEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40N2O6/c1-28(2)35-21-24-18-23(12-13-26(24)36-28)25(31)19-29-14-8-3-4-9-16-34-17-15-30(27(32)33)20-22-10-6-5-7-11-22/h5-7,10-13,18,25,29,31H,3-4,8-9,14-17,19-21H2,1-2H3,(H,32,33).

What are the key properties of benzyl-[2-[6-[[2-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-hydroxyethyl]amino]hexoxy]ethyl]carbamic acid?

benzyl-[2-[6-[[2-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-hydroxyethyl]amino]hexoxy]ethyl]carbamic acid has a molecular weight of 500.64 g/mol, XLogP of 4.71, 15 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl-[2-[6-[[2-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-hydroxyethyl]amino]hexoxy]ethyl]carbamic acid is sourced from PubChem (CID 67453370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).