1-(2-bromophenoxy)-3-[[3-methoxy-4-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]methyl-methylamino]propan-2-ol

C26H37BrN2O4 — CID 156789933

About 1-(2-bromophenoxy)-3-[[3-methoxy-4-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]methyl-methylamino]propan-2-ol

1-(2-bromophenoxy)-3-[[3-methoxy-4-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]methyl-methylamino]propan-2-ol (PubChem CID 156789933) has the molecular formula C26H37BrN2O4 and a molecular weight of 521.50 g/mol. Its IUPAC name is 1-(2-bromophenoxy)-3-[[3-methoxy-4-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]methyl-methylamino]propan-2-ol.

Molecular Properties

• Compound Name: 1-(2-bromophenoxy)-3-[[3-methoxy-4-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]methyl-methylamino]propan-2-ol
• PubChem CID: 156789933
• Molecular Formula: C26H37BrN2O4
• Molecular Weight: 521.50 g/mol
• Exact Mass: 520.19
• IUPAC Name: 1-(2-bromophenoxy)-3-[[3-methoxy-4-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]methyl-methylamino]propan-2-ol
• SMILES: COc1cc(CN(C)CC(O)COc2ccccc2Br)ccc1OCCN1CCC(C)CC1
• InChI: InChI=1S/C26H37BrN2O4/c1-20-10-12-29(13-11-20)14-15-32-25-9-8-21(16-26(25)31-3)17-28(2)18-22(30)19-33-24-7-5-4-6-23(24)27/h4-9,16,20,22,30H,10-15,17-19H2,1-3H3
• InChIKey: SPZQTJKUPAVFQJ-UHFFFAOYSA-N
• XLogP: 4.44
• TPSA: 54.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.50
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromophenoxy)-3-[[3-methoxy-4-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]methyl-methylamino]propan-2-ol?

The IUPAC name of 1-(2-bromophenoxy)-3-[[3-methoxy-4-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]methyl-methylamino]propan-2-ol (CID 156789933) is 1-(2-bromophenoxy)-3-[[3-methoxy-4-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]methyl-methylamino]propan-2-ol.

What is the SMILES notation for 1-(2-bromophenoxy)-3-[[3-methoxy-4-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]methyl-methylamino]propan-2-ol?

The canonical SMILES for 1-(2-bromophenoxy)-3-[[3-methoxy-4-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]methyl-methylamino]propan-2-ol is COc1cc(CN(C)CC(O)COc2ccccc2Br)ccc1OCCN1CCC(C)CC1.

What is the InChIKey of 1-(2-bromophenoxy)-3-[[3-methoxy-4-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]methyl-methylamino]propan-2-ol?

The InChIKey is SPZQTJKUPAVFQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37BrN2O4/c1-20-10-12-29(13-11-20)14-15-32-25-9-8-21(16-26(25)31-3)17-28(2)18-22(30)19-33-24-7-5-4-6-23(24)27/h4-9,16,20,22,30H,10-15,17-19H2,1-3H3.

What are the key properties of 1-(2-bromophenoxy)-3-[[3-methoxy-4-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]methyl-methylamino]propan-2-ol?

1-(2-bromophenoxy)-3-[[3-methoxy-4-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]methyl-methylamino]propan-2-ol has a molecular weight of 521.50 g/mol, XLogP of 4.44, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-bromophenoxy)-3-[[3-methoxy-4-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]methyl-methylamino]propan-2-ol is sourced from PubChem (CID 156789933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).