1-[2-chloro-4-(2-methoxyethyl)phenoxy]-3-[[1-(6-chloropyridazin-3-yl)oxy-2-methylpropan-2-yl]amino]propan-2-ol

C20H27Cl2N3O4 — CID 54292465

About 1-[2-chloro-4-(2-methoxyethyl)phenoxy]-3-[[1-(6-chloropyridazin-3-yl)oxy-2-methylpropan-2-yl]amino]propan-2-ol

1-[2-chloro-4-(2-methoxyethyl)phenoxy]-3-[[1-(6-chloropyridazin-3-yl)oxy-2-methylpropan-2-yl]amino]propan-2-ol (PubChem CID 54292465) has the molecular formula C20H27Cl2N3O4 and a molecular weight of 444.36 g/mol. Its IUPAC name is 1-[2-chloro-4-(2-methoxyethyl)phenoxy]-3-[[1-(6-chloropyridazin-3-yl)oxy-2-methylpropan-2-yl]amino]propan-2-ol.

Molecular Properties

• Compound Name: 1-[2-chloro-4-(2-methoxyethyl)phenoxy]-3-[[1-(6-chloropyridazin-3-yl)oxy-2-methylpropan-2-yl]amino]propan-2-ol
• PubChem CID: 54292465
• Molecular Formula: C20H27Cl2N3O4
• Molecular Weight: 444.36 g/mol
• Exact Mass: 443.14
• IUPAC Name: 1-[2-chloro-4-(2-methoxyethyl)phenoxy]-3-[[1-(6-chloropyridazin-3-yl)oxy-2-methylpropan-2-yl]amino]propan-2-ol
• SMILES: COCCc1ccc(OCC(O)CNC(C)(C)COc2ccc(Cl)nn2)c(Cl)c1
• InChI: InChI=1S/C20H27Cl2N3O4/c1-20(2,13-29-19-7-6-18(22)24-25-19)23-11-15(26)12-28-17-5-4-14(8-9-27-3)10-16(17)21/h4-7,10,15,23,26H,8-9,11-13H2,1-3H3
• InChIKey: RYLXYZANIDVPIV-UHFFFAOYSA-N
• XLogP: 3.16
• TPSA: 85.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	444.36
LogP ≤ 5	3.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-4-(2-methoxyethyl)phenoxy]-3-[[1-(6-chloropyridazin-3-yl)oxy-2-methylpropan-2-yl]amino]propan-2-ol?

The IUPAC name of 1-[2-chloro-4-(2-methoxyethyl)phenoxy]-3-[[1-(6-chloropyridazin-3-yl)oxy-2-methylpropan-2-yl]amino]propan-2-ol (CID 54292465) is 1-[2-chloro-4-(2-methoxyethyl)phenoxy]-3-[[1-(6-chloropyridazin-3-yl)oxy-2-methylpropan-2-yl]amino]propan-2-ol.

What is the SMILES notation for 1-[2-chloro-4-(2-methoxyethyl)phenoxy]-3-[[1-(6-chloropyridazin-3-yl)oxy-2-methylpropan-2-yl]amino]propan-2-ol?

The canonical SMILES for 1-[2-chloro-4-(2-methoxyethyl)phenoxy]-3-[[1-(6-chloropyridazin-3-yl)oxy-2-methylpropan-2-yl]amino]propan-2-ol is COCCc1ccc(OCC(O)CNC(C)(C)COc2ccc(Cl)nn2)c(Cl)c1.

What is the InChIKey of 1-[2-chloro-4-(2-methoxyethyl)phenoxy]-3-[[1-(6-chloropyridazin-3-yl)oxy-2-methylpropan-2-yl]amino]propan-2-ol?

The InChIKey is RYLXYZANIDVPIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27Cl2N3O4/c1-20(2,13-29-19-7-6-18(22)24-25-19)23-11-15(26)12-28-17-5-4-14(8-9-27-3)10-16(17)21/h4-7,10,15,23,26H,8-9,11-13H2,1-3H3.

What are the key properties of 1-[2-chloro-4-(2-methoxyethyl)phenoxy]-3-[[1-(6-chloropyridazin-3-yl)oxy-2-methylpropan-2-yl]amino]propan-2-ol?

1-[2-chloro-4-(2-methoxyethyl)phenoxy]-3-[[1-(6-chloropyridazin-3-yl)oxy-2-methylpropan-2-yl]amino]propan-2-ol has a molecular weight of 444.36 g/mol, XLogP of 3.16, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-chloro-4-(2-methoxyethyl)phenoxy]-3-[[1-(6-chloropyridazin-3-yl)oxy-2-methylpropan-2-yl]amino]propan-2-ol is sourced from PubChem (CID 54292465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).