2-[4-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]phenyl]-N-(pyridin-2-ylmethyl)acetamide

C26H31N3O4 — CID 11305469

About 2-[4-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]phenyl]-N-(pyridin-2-ylmethyl)acetamide

2-[4-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]phenyl]-N-(pyridin-2-ylmethyl)acetamide (PubChem CID 11305469) has the molecular formula C26H31N3O4 and a molecular weight of 449.55 g/mol. Its IUPAC name is 2-[4-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]phenyl]-N-(pyridin-2-ylmethyl)acetamide.

Molecular Properties

• Compound Name: 2-[4-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]phenyl]-N-(pyridin-2-ylmethyl)acetamide
• PubChem CID: 11305469
• Molecular Formula: C26H31N3O4
• Molecular Weight: 449.55 g/mol
• Exact Mass: 449.23
• IUPAC Name: 2-[4-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]phenyl]-N-(pyridin-2-ylmethyl)acetamide
• SMILES: CC(Cc1ccc(CC(=O)NCc2ccccn2)cc1)NC[C@H](O)c1ccc(O)c(CO)c1
• InChI: InChI=1S/C26H31N3O4/c1-18(28-16-25(32)21-9-10-24(31)22(14-21)17-30)12-19-5-7-20(8-6-19)13-26(33)29-15-23-4-2-3-11-27-23/h2-11,14,18,25,28,30-32H,12-13,15-17H2,1H3,(H,29,33)/t18?,25-/m0/s1
• InChIKey: ZCAHDHJRSOHTMN-LYIYLXCWSA-N
• XLogP: 2.39
• TPSA: 114.71 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	449.55
LogP ≤ 5	2.39
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]phenyl]-N-(pyridin-2-ylmethyl)acetamide?

The IUPAC name of 2-[4-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]phenyl]-N-(pyridin-2-ylmethyl)acetamide (CID 11305469) is 2-[4-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]phenyl]-N-(pyridin-2-ylmethyl)acetamide.

What is the SMILES notation for 2-[4-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]phenyl]-N-(pyridin-2-ylmethyl)acetamide?

The canonical SMILES for 2-[4-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]phenyl]-N-(pyridin-2-ylmethyl)acetamide is CC(Cc1ccc(CC(=O)NCc2ccccn2)cc1)NC[C@H](O)c1ccc(O)c(CO)c1.

What is the InChIKey of 2-[4-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]phenyl]-N-(pyridin-2-ylmethyl)acetamide?

The InChIKey is ZCAHDHJRSOHTMN-LYIYLXCWSA-N. The full InChI is InChI=1S/C26H31N3O4/c1-18(28-16-25(32)21-9-10-24(31)22(14-21)17-30)12-19-5-7-20(8-6-19)13-26(33)29-15-23-4-2-3-11-27-23/h2-11,14,18,25,28,30-32H,12-13,15-17H2,1H3,(H,29,33)/t18?,25-/m0/s1.

What are the key properties of 2-[4-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]phenyl]-N-(pyridin-2-ylmethyl)acetamide?

2-[4-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]phenyl]-N-(pyridin-2-ylmethyl)acetamide has a molecular weight of 449.55 g/mol, XLogP of 2.39, 11 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]phenyl]-N-(pyridin-2-ylmethyl)acetamide is sourced from PubChem (CID 11305469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).