3-[2-[benzyl-[2-hydroxy-3-[4-(2-methoxyethoxy)phenoxy]propyl]amino]ethoxy]-2-hydroxybenzamide

C28H34N2O7 — CID 54392941

About 3-[2-[benzyl-[2-hydroxy-3-[4-(2-methoxyethoxy)phenoxy]propyl]amino]ethoxy]-2-hydroxybenzamide

3-[2-[benzyl-[2-hydroxy-3-[4-(2-methoxyethoxy)phenoxy]propyl]amino]ethoxy]-2-hydroxybenzamide (PubChem CID 54392941) has the molecular formula C28H34N2O7 and a molecular weight of 510.59 g/mol. Its IUPAC name is 3-[2-[benzyl-[2-hydroxy-3-[4-(2-methoxyethoxy)phenoxy]propyl]amino]ethoxy]-2-hydroxybenzamide.

Molecular Properties

• Compound Name: 3-[2-[benzyl-[2-hydroxy-3-[4-(2-methoxyethoxy)phenoxy]propyl]amino]ethoxy]-2-hydroxybenzamide
• PubChem CID: 54392941
• Molecular Formula: C28H34N2O7
• Molecular Weight: 510.59 g/mol
• Exact Mass: 510.24
• IUPAC Name: 3-[2-[benzyl-[2-hydroxy-3-[4-(2-methoxyethoxy)phenoxy]propyl]amino]ethoxy]-2-hydroxybenzamide
• SMILES: COCCOc1ccc(OCC(O)CN(CCOc2cccc(C(N)=O)c2O)Cc2ccccc2)cc1
• InChI: InChI=1S/C28H34N2O7/c1-34-16-17-35-23-10-12-24(13-11-23)37-20-22(31)19-30(18-21-6-3-2-4-7-21)14-15-36-26-9-5-8-25(27(26)32)28(29)33/h2-13,22,31-32H,14-20H2,1H3,(H2,29,33)
• InChIKey: VHYFEJRKZVWTPQ-UHFFFAOYSA-N
• XLogP: 2.84
• TPSA: 123.71 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.59
LogP ≤ 5	2.84
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[2-[benzyl-[2-hydroxy-3-[4-(2-methoxyethoxy)phenoxy]propyl]amino]ethoxy]-2-hydroxybenzamide?

The IUPAC name of 3-[2-[benzyl-[2-hydroxy-3-[4-(2-methoxyethoxy)phenoxy]propyl]amino]ethoxy]-2-hydroxybenzamide (CID 54392941) is 3-[2-[benzyl-[2-hydroxy-3-[4-(2-methoxyethoxy)phenoxy]propyl]amino]ethoxy]-2-hydroxybenzamide.

What is the SMILES notation for 3-[2-[benzyl-[2-hydroxy-3-[4-(2-methoxyethoxy)phenoxy]propyl]amino]ethoxy]-2-hydroxybenzamide?

The canonical SMILES for 3-[2-[benzyl-[2-hydroxy-3-[4-(2-methoxyethoxy)phenoxy]propyl]amino]ethoxy]-2-hydroxybenzamide is COCCOc1ccc(OCC(O)CN(CCOc2cccc(C(N)=O)c2O)Cc2ccccc2)cc1.

What is the InChIKey of 3-[2-[benzyl-[2-hydroxy-3-[4-(2-methoxyethoxy)phenoxy]propyl]amino]ethoxy]-2-hydroxybenzamide?

The InChIKey is VHYFEJRKZVWTPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N2O7/c1-34-16-17-35-23-10-12-24(13-11-23)37-20-22(31)19-30(18-21-6-3-2-4-7-21)14-15-36-26-9-5-8-25(27(26)32)28(29)33/h2-13,22,31-32H,14-20H2,1H3,(H2,29,33).

What are the key properties of 3-[2-[benzyl-[2-hydroxy-3-[4-(2-methoxyethoxy)phenoxy]propyl]amino]ethoxy]-2-hydroxybenzamide?

3-[2-[benzyl-[2-hydroxy-3-[4-(2-methoxyethoxy)phenoxy]propyl]amino]ethoxy]-2-hydroxybenzamide has a molecular weight of 510.59 g/mol, XLogP of 2.84, 16 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[benzyl-[2-hydroxy-3-[4-(2-methoxyethoxy)phenoxy]propyl]amino]ethoxy]-2-hydroxybenzamide is sourced from PubChem (CID 54392941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).