3-[2-[4-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]ethyl]phenoxy]ethoxymethyl]-N-propan-2-ylbenzamide

C30H38N2O6 — CID 10128580

About 3-[2-[4-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]ethyl]phenoxy]ethoxymethyl]-N-propan-2-ylbenzamide

3-[2-[4-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]ethyl]phenoxy]ethoxymethyl]-N-propan-2-ylbenzamide (PubChem CID 10128580) has the molecular formula C30H38N2O6 and a molecular weight of 522.64 g/mol. Its IUPAC name is 3-[2-[4-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]ethyl]phenoxy]ethoxymethyl]-N-propan-2-ylbenzamide.

Molecular Properties

• Compound Name: 3-[2-[4-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]ethyl]phenoxy]ethoxymethyl]-N-propan-2-ylbenzamide
• PubChem CID: 10128580
• Molecular Formula: C30H38N2O6
• Molecular Weight: 522.64 g/mol
• Exact Mass: 522.27
• IUPAC Name: 3-[2-[4-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]ethyl]phenoxy]ethoxymethyl]-N-propan-2-ylbenzamide
• SMILES: CC(C)NC(=O)c1cccc(COCCOc2ccc(CCNC[C@H](O)c3ccc(O)c(CO)c3)cc2)c1
• InChI: InChI=1S/C30H38N2O6/c1-21(2)32-30(36)25-5-3-4-23(16-25)20-37-14-15-38-27-9-6-22(7-10-27)12-13-31-18-29(35)24-8-11-28(34)26(17-24)19-33/h3-11,16-17,21,29,31,33-35H,12-15,18-20H2,1-2H3,(H,32,36)/t29-/m0/s1
• InChIKey: SNUIYHXSKVXXKI-LJAQVGFWSA-N
• XLogP: 3.48
• TPSA: 120.28 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.64
LogP ≤ 5	3.48
H-Bond Donors ≤ 5	5
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 3-[2-[4-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]ethyl]phenoxy]ethoxymethyl]-N-propan-2-ylbenzamide?

The IUPAC name of 3-[2-[4-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]ethyl]phenoxy]ethoxymethyl]-N-propan-2-ylbenzamide (CID 10128580) is 3-[2-[4-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]ethyl]phenoxy]ethoxymethyl]-N-propan-2-ylbenzamide.

What is the SMILES notation for 3-[2-[4-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]ethyl]phenoxy]ethoxymethyl]-N-propan-2-ylbenzamide?

The canonical SMILES for 3-[2-[4-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]ethyl]phenoxy]ethoxymethyl]-N-propan-2-ylbenzamide is CC(C)NC(=O)c1cccc(COCCOc2ccc(CCNC[C@H](O)c3ccc(O)c(CO)c3)cc2)c1.

What is the InChIKey of 3-[2-[4-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]ethyl]phenoxy]ethoxymethyl]-N-propan-2-ylbenzamide?

The InChIKey is SNUIYHXSKVXXKI-LJAQVGFWSA-N. The full InChI is InChI=1S/C30H38N2O6/c1-21(2)32-30(36)25-5-3-4-23(16-25)20-37-14-15-38-27-9-6-22(7-10-27)12-13-31-18-29(35)24-8-11-28(34)26(17-24)19-33/h3-11,16-17,21,29,31,33-35H,12-15,18-20H2,1-2H3,(H,32,36)/t29-/m0/s1.

What are the key properties of 3-[2-[4-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]ethyl]phenoxy]ethoxymethyl]-N-propan-2-ylbenzamide?

3-[2-[4-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]ethyl]phenoxy]ethoxymethyl]-N-propan-2-ylbenzamide has a molecular weight of 522.64 g/mol, XLogP of 3.48, 15 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[4-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]ethyl]phenoxy]ethoxymethyl]-N-propan-2-ylbenzamide is sourced from PubChem (CID 10128580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).