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

C34H44N2O5 — CID 88511834

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

N-[4-[2-[6-[benzyl-[2-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-hydroxyethyl]amino]hexoxy]ethyl]phenyl]formamide (PubChem CID 88511834) has the molecular formula C34H44N2O5 and a molecular weight of 560.74 g/mol. Its IUPAC name is N-[4-[2-[6-[benzyl-[2-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-hydroxyethyl]amino]hexoxy]ethyl]phenyl]formamide.

Molecular Properties

• Compound Name: N-[4-[2-[6-[benzyl-[2-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-hydroxyethyl]amino]hexoxy]ethyl]phenyl]formamide
• PubChem CID: 88511834
• Molecular Formula: C34H44N2O5
• Molecular Weight: 560.74 g/mol
• Exact Mass: 560.33
• IUPAC Name: N-[4-[2-[6-[benzyl-[2-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-hydroxyethyl]amino]hexoxy]ethyl]phenyl]formamide
• SMILES: CC1(C)OCc2cc(C(O)CN(CCCCCCOCCc3ccc(NC=O)cc3)Cc3ccccc3)ccc2O1
• InChI: InChI=1S/C34H44N2O5/c1-34(2)40-25-30-22-29(14-17-33(30)41-34)32(38)24-36(23-28-10-6-5-7-11-28)19-8-3-4-9-20-39-21-18-27-12-15-31(16-13-27)35-26-37/h5-7,10-17,22,26,32,38H,3-4,8-9,18-21,23-25H2,1-2H3,(H,35,37)
• InChIKey: GMUDEABQALFSMR-UHFFFAOYSA-N
• XLogP: 6.26
• TPSA: 80.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 17
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.74
LogP ≤ 5	6.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[6-[benzyl-[2-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-hydroxyethyl]amino]hexoxy]ethyl]phenyl]formamide?

The IUPAC name of N-[4-[2-[6-[benzyl-[2-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-hydroxyethyl]amino]hexoxy]ethyl]phenyl]formamide (CID 88511834) is N-[4-[2-[6-[benzyl-[2-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-hydroxyethyl]amino]hexoxy]ethyl]phenyl]formamide.

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

The canonical SMILES for N-[4-[2-[6-[benzyl-[2-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-hydroxyethyl]amino]hexoxy]ethyl]phenyl]formamide is CC1(C)OCc2cc(C(O)CN(CCCCCCOCCc3ccc(NC=O)cc3)Cc3ccccc3)ccc2O1.

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

The InChIKey is GMUDEABQALFSMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H44N2O5/c1-34(2)40-25-30-22-29(14-17-33(30)41-34)32(38)24-36(23-28-10-6-5-7-11-28)19-8-3-4-9-20-39-21-18-27-12-15-31(16-13-27)35-26-37/h5-7,10-17,22,26,32,38H,3-4,8-9,18-21,23-25H2,1-2H3,(H,35,37).

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

N-[4-[2-[6-[benzyl-[2-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-hydroxyethyl]amino]hexoxy]ethyl]phenyl]formamide has a molecular weight of 560.74 g/mol, XLogP of 6.26, 17 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[2-[6-[benzyl-[2-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-hydroxyethyl]amino]hexoxy]ethyl]phenyl]formamide is sourced from PubChem (CID 88511834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).