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

C27H40N2O4 — CID 167244414

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

1-[[3-methoxy-4-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]methyl-methylamino]-3-(2-methylphenoxy)propan-2-ol (PubChem CID 167244414) has the molecular formula C27H40N2O4 and a molecular weight of 456.63 g/mol. Its IUPAC name is 1-[[3-methoxy-4-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]methyl-methylamino]-3-(2-methylphenoxy)propan-2-ol.

Molecular Properties

• Compound Name: 1-[[3-methoxy-4-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]methyl-methylamino]-3-(2-methylphenoxy)propan-2-ol
• PubChem CID: 167244414
• Molecular Formula: C27H40N2O4
• Molecular Weight: 456.63 g/mol
• Exact Mass: 456.30
• IUPAC Name: 1-[[3-methoxy-4-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]methyl-methylamino]-3-(2-methylphenoxy)propan-2-ol
• SMILES: COc1cc(CN(C)CC(O)COc2ccccc2C)ccc1OCCN1CCC(C)CC1
• InChI: InChI=1S/C27H40N2O4/c1-21-11-13-29(14-12-21)15-16-32-26-10-9-23(17-27(26)31-4)18-28(3)19-24(30)20-33-25-8-6-5-7-22(25)2/h5-10,17,21,24,30H,11-16,18-20H2,1-4H3
• InChIKey: VXPWTFUXJNJZDK-UHFFFAOYSA-N
• XLogP: 3.99
• TPSA: 54.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	456.63
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 1-[[3-methoxy-4-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]methyl-methylamino]-3-(2-methylphenoxy)propan-2-ol (CID 167244414) is 1-[[3-methoxy-4-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]methyl-methylamino]-3-(2-methylphenoxy)propan-2-ol.

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

The canonical SMILES for 1-[[3-methoxy-4-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]methyl-methylamino]-3-(2-methylphenoxy)propan-2-ol is COc1cc(CN(C)CC(O)COc2ccccc2C)ccc1OCCN1CCC(C)CC1.

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

The InChIKey is VXPWTFUXJNJZDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40N2O4/c1-21-11-13-29(14-12-21)15-16-32-26-10-9-23(17-27(26)31-4)18-28(3)19-24(30)20-33-25-8-6-5-7-22(25)2/h5-10,17,21,24,30H,11-16,18-20H2,1-4H3.

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

1-[[3-methoxy-4-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]methyl-methylamino]-3-(2-methylphenoxy)propan-2-ol has a molecular weight of 456.63 g/mol, XLogP of 3.99, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[3-methoxy-4-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]methyl-methylamino]-3-(2-methylphenoxy)propan-2-ol is sourced from PubChem (CID 167244414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).