1-[4-[[4-(hydroxymethyl)-4-methylpiperidin-1-yl]methyl]-2-methoxyphenoxy]-3-[methyl(propan-2-yl)amino]propan-2-ol

C22H38N2O4 — CID 72941374

About 1-[4-[[4-(hydroxymethyl)-4-methylpiperidin-1-yl]methyl]-2-methoxyphenoxy]-3-[methyl(propan-2-yl)amino]propan-2-ol

1-[4-[[4-(hydroxymethyl)-4-methylpiperidin-1-yl]methyl]-2-methoxyphenoxy]-3-[methyl(propan-2-yl)amino]propan-2-ol (PubChem CID 72941374) has the molecular formula C22H38N2O4 and a molecular weight of 394.56 g/mol. Its IUPAC name is 1-[4-[[4-(hydroxymethyl)-4-methylpiperidin-1-yl]methyl]-2-methoxyphenoxy]-3-[methyl(propan-2-yl)amino]propan-2-ol.

Molecular Properties

• Compound Name: 1-[4-[[4-(hydroxymethyl)-4-methylpiperidin-1-yl]methyl]-2-methoxyphenoxy]-3-[methyl(propan-2-yl)amino]propan-2-ol
• PubChem CID: 72941374
• Molecular Formula: C22H38N2O4
• Molecular Weight: 394.56 g/mol
• Exact Mass: 394.28
• IUPAC Name: 1-[4-[[4-(hydroxymethyl)-4-methylpiperidin-1-yl]methyl]-2-methoxyphenoxy]-3-[methyl(propan-2-yl)amino]propan-2-ol
• SMILES: COc1cc(CN2CCC(C)(CO)CC2)ccc1OCC(O)CN(C)C(C)C
• InChI: InChI=1S/C22H38N2O4/c1-17(2)23(4)14-19(26)15-28-20-7-6-18(12-21(20)27-5)13-24-10-8-22(3,16-25)9-11-24/h6-7,12,17,19,25-26H,8-11,13-16H2,1-5H3
• InChIKey: DIIWQDJQHZSHFM-UHFFFAOYSA-N
• XLogP: 2.37
• TPSA: 65.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	394.56
LogP ≤ 5	2.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[4-(hydroxymethyl)-4-methylpiperidin-1-yl]methyl]-2-methoxyphenoxy]-3-[methyl(propan-2-yl)amino]propan-2-ol?

The IUPAC name of 1-[4-[[4-(hydroxymethyl)-4-methylpiperidin-1-yl]methyl]-2-methoxyphenoxy]-3-[methyl(propan-2-yl)amino]propan-2-ol (CID 72941374) is 1-[4-[[4-(hydroxymethyl)-4-methylpiperidin-1-yl]methyl]-2-methoxyphenoxy]-3-[methyl(propan-2-yl)amino]propan-2-ol.

What is the SMILES notation for 1-[4-[[4-(hydroxymethyl)-4-methylpiperidin-1-yl]methyl]-2-methoxyphenoxy]-3-[methyl(propan-2-yl)amino]propan-2-ol?

The canonical SMILES for 1-[4-[[4-(hydroxymethyl)-4-methylpiperidin-1-yl]methyl]-2-methoxyphenoxy]-3-[methyl(propan-2-yl)amino]propan-2-ol is COc1cc(CN2CCC(C)(CO)CC2)ccc1OCC(O)CN(C)C(C)C.

What is the InChIKey of 1-[4-[[4-(hydroxymethyl)-4-methylpiperidin-1-yl]methyl]-2-methoxyphenoxy]-3-[methyl(propan-2-yl)amino]propan-2-ol?

The InChIKey is DIIWQDJQHZSHFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38N2O4/c1-17(2)23(4)14-19(26)15-28-20-7-6-18(12-21(20)27-5)13-24-10-8-22(3,16-25)9-11-24/h6-7,12,17,19,25-26H,8-11,13-16H2,1-5H3.

What are the key properties of 1-[4-[[4-(hydroxymethyl)-4-methylpiperidin-1-yl]methyl]-2-methoxyphenoxy]-3-[methyl(propan-2-yl)amino]propan-2-ol?

1-[4-[[4-(hydroxymethyl)-4-methylpiperidin-1-yl]methyl]-2-methoxyphenoxy]-3-[methyl(propan-2-yl)amino]propan-2-ol has a molecular weight of 394.56 g/mol, XLogP of 2.37, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[[4-(hydroxymethyl)-4-methylpiperidin-1-yl]methyl]-2-methoxyphenoxy]-3-[methyl(propan-2-yl)amino]propan-2-ol is sourced from PubChem (CID 72941374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).