1-[(2R)-2-hydroxy-3-[4-[[(3-hydroxy-2,2-dimethylpropyl)amino]methyl]-2-methoxyphenoxy]propyl]piperidin-4-ol

C21H36N2O5 — CID 42393375

About 1-[(2R)-2-hydroxy-3-[4-[[(3-hydroxy-2,2-dimethylpropyl)amino]methyl]-2-methoxyphenoxy]propyl]piperidin-4-ol

1-[(2R)-2-hydroxy-3-[4-[[(3-hydroxy-2,2-dimethylpropyl)amino]methyl]-2-methoxyphenoxy]propyl]piperidin-4-ol (PubChem CID 42393375) has the molecular formula C21H36N2O5 and a molecular weight of 396.53 g/mol. Its IUPAC name is 1-[(2R)-2-hydroxy-3-[4-[[(3-hydroxy-2,2-dimethylpropyl)amino]methyl]-2-methoxyphenoxy]propyl]piperidin-4-ol.

Molecular Properties

• Compound Name: 1-[(2R)-2-hydroxy-3-[4-[[(3-hydroxy-2,2-dimethylpropyl)amino]methyl]-2-methoxyphenoxy]propyl]piperidin-4-ol
• PubChem CID: 42393375
• Molecular Formula: C21H36N2O5
• Molecular Weight: 396.53 g/mol
• Exact Mass: 396.26
• IUPAC Name: 1-[(2R)-2-hydroxy-3-[4-[[(3-hydroxy-2,2-dimethylpropyl)amino]methyl]-2-methoxyphenoxy]propyl]piperidin-4-ol
• SMILES: COc1cc(CNCC(C)(C)CO)ccc1OC[C@H](O)CN1CCC(O)CC1
• InChI: InChI=1S/C21H36N2O5/c1-21(2,15-24)14-22-11-16-4-5-19(20(10-16)27-3)28-13-18(26)12-23-8-6-17(25)7-9-23/h4-5,10,17-18,22,24-26H,6-9,11-15H2,1-3H3/t18-/m1/s1
• InChIKey: MVGIACNTDXTMKE-GOSISDBHSA-N
• XLogP: 1.00
• TPSA: 94.42 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	396.53
LogP ≤ 5	1.00
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-2-hydroxy-3-[4-[[(3-hydroxy-2,2-dimethylpropyl)amino]methyl]-2-methoxyphenoxy]propyl]piperidin-4-ol?

The IUPAC name of 1-[(2R)-2-hydroxy-3-[4-[[(3-hydroxy-2,2-dimethylpropyl)amino]methyl]-2-methoxyphenoxy]propyl]piperidin-4-ol (CID 42393375) is 1-[(2R)-2-hydroxy-3-[4-[[(3-hydroxy-2,2-dimethylpropyl)amino]methyl]-2-methoxyphenoxy]propyl]piperidin-4-ol.

What is the SMILES notation for 1-[(2R)-2-hydroxy-3-[4-[[(3-hydroxy-2,2-dimethylpropyl)amino]methyl]-2-methoxyphenoxy]propyl]piperidin-4-ol?

The canonical SMILES for 1-[(2R)-2-hydroxy-3-[4-[[(3-hydroxy-2,2-dimethylpropyl)amino]methyl]-2-methoxyphenoxy]propyl]piperidin-4-ol is COc1cc(CNCC(C)(C)CO)ccc1OC[C@H](O)CN1CCC(O)CC1.

What is the InChIKey of 1-[(2R)-2-hydroxy-3-[4-[[(3-hydroxy-2,2-dimethylpropyl)amino]methyl]-2-methoxyphenoxy]propyl]piperidin-4-ol?

The InChIKey is MVGIACNTDXTMKE-GOSISDBHSA-N. The full InChI is InChI=1S/C21H36N2O5/c1-21(2,15-24)14-22-11-16-4-5-19(20(10-16)27-3)28-13-18(26)12-23-8-6-17(25)7-9-23/h4-5,10,17-18,22,24-26H,6-9,11-15H2,1-3H3/t18-/m1/s1.

What are the key properties of 1-[(2R)-2-hydroxy-3-[4-[[(3-hydroxy-2,2-dimethylpropyl)amino]methyl]-2-methoxyphenoxy]propyl]piperidin-4-ol?

1-[(2R)-2-hydroxy-3-[4-[[(3-hydroxy-2,2-dimethylpropyl)amino]methyl]-2-methoxyphenoxy]propyl]piperidin-4-ol has a molecular weight of 396.53 g/mol, XLogP of 1.00, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R)-2-hydroxy-3-[4-[[(3-hydroxy-2,2-dimethylpropyl)amino]methyl]-2-methoxyphenoxy]propyl]piperidin-4-ol is sourced from PubChem (CID 42393375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).