1-[[3-[2-[2-methoxyethyl(methyl)amino]ethoxy]phenyl]methyl]-3-[3-(4-pyridin-4-ylpiperazin-1-yl)propyl]urea;2,2,2-trifluoroacetic acid

C28H41F3N6O5 — CID 167976048

About 1-[[3-[2-[2-methoxyethyl(methyl)amino]ethoxy]phenyl]methyl]-3-[3-(4-pyridin-4-ylpiperazin-1-yl)propyl]urea;2,2,2-trifluoroacetic acid

1-[[3-[2-[2-methoxyethyl(methyl)amino]ethoxy]phenyl]methyl]-3-[3-(4-pyridin-4-ylpiperazin-1-yl)propyl]urea;2,2,2-trifluoroacetic acid (PubChem CID 167976048) has the molecular formula C28H41F3N6O5 and a molecular weight of 598.67 g/mol. Its IUPAC name is 1-[[3-[2-[2-methoxyethyl(methyl)amino]ethoxy]phenyl]methyl]-3-[3-(4-pyridin-4-ylpiperazin-1-yl)propyl]urea;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 1-[[3-[2-[2-methoxyethyl(methyl)amino]ethoxy]phenyl]methyl]-3-[3-(4-pyridin-4-ylpiperazin-1-yl)propyl]urea;2,2,2-trifluoroacetic acid
• PubChem CID: 167976048
• Molecular Formula: C28H41F3N6O5
• Molecular Weight: 598.67 g/mol
• Exact Mass: 598.31
• IUPAC Name: 1-[[3-[2-[2-methoxyethyl(methyl)amino]ethoxy]phenyl]methyl]-3-[3-(4-pyridin-4-ylpiperazin-1-yl)propyl]urea;2,2,2-trifluoroacetic acid
• SMILES: COCCN(C)CCOc1cccc(CNC(=O)NCCCN2CCN(c3ccncc3)CC2)c1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C26H40N6O3.C2HF3O2/c1-30(17-19-34-2)18-20-35-25-6-3-5-23(21-25)22-29-26(33)28-9-4-12-31-13-15-32(16-14-31)24-7-10-27-11-8-24;3-2(4,5)1(6)7/h3,5-8,10-11,21H,4,9,12-20,22H2,1-2H3,(H2,28,29,33);(H,6,7)
• InChIKey: FEXPRFWJGUOORQ-UHFFFAOYSA-N
• XLogP: 2.68
• TPSA: 119.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	598.67
LogP ≤ 5	2.68
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[[3-[2-[2-methoxyethyl(methyl)amino]ethoxy]phenyl]methyl]-3-[3-(4-pyridin-4-ylpiperazin-1-yl)propyl]urea;2,2,2-trifluoroacetic acid?

The IUPAC name of 1-[[3-[2-[2-methoxyethyl(methyl)amino]ethoxy]phenyl]methyl]-3-[3-(4-pyridin-4-ylpiperazin-1-yl)propyl]urea;2,2,2-trifluoroacetic acid (CID 167976048) is 1-[[3-[2-[2-methoxyethyl(methyl)amino]ethoxy]phenyl]methyl]-3-[3-(4-pyridin-4-ylpiperazin-1-yl)propyl]urea;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 1-[[3-[2-[2-methoxyethyl(methyl)amino]ethoxy]phenyl]methyl]-3-[3-(4-pyridin-4-ylpiperazin-1-yl)propyl]urea;2,2,2-trifluoroacetic acid?

The canonical SMILES for 1-[[3-[2-[2-methoxyethyl(methyl)amino]ethoxy]phenyl]methyl]-3-[3-(4-pyridin-4-ylpiperazin-1-yl)propyl]urea;2,2,2-trifluoroacetic acid is COCCN(C)CCOc1cccc(CNC(=O)NCCCN2CCN(c3ccncc3)CC2)c1.O=C(O)C(F)(F)F.

What is the InChIKey of 1-[[3-[2-[2-methoxyethyl(methyl)amino]ethoxy]phenyl]methyl]-3-[3-(4-pyridin-4-ylpiperazin-1-yl)propyl]urea;2,2,2-trifluoroacetic acid?

The InChIKey is FEXPRFWJGUOORQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H40N6O3.C2HF3O2/c1-30(17-19-34-2)18-20-35-25-6-3-5-23(21-25)22-29-26(33)28-9-4-12-31-13-15-32(16-14-31)24-7-10-27-11-8-24;3-2(4,5)1(6)7/h3,5-8,10-11,21H,4,9,12-20,22H2,1-2H3,(H2,28,29,33);(H,6,7).

What are the key properties of 1-[[3-[2-[2-methoxyethyl(methyl)amino]ethoxy]phenyl]methyl]-3-[3-(4-pyridin-4-ylpiperazin-1-yl)propyl]urea;2,2,2-trifluoroacetic acid?

1-[[3-[2-[2-methoxyethyl(methyl)amino]ethoxy]phenyl]methyl]-3-[3-(4-pyridin-4-ylpiperazin-1-yl)propyl]urea;2,2,2-trifluoroacetic acid has a molecular weight of 598.67 g/mol, XLogP of 2.68, 14 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[3-[2-[2-methoxyethyl(methyl)amino]ethoxy]phenyl]methyl]-3-[3-(4-pyridin-4-ylpiperazin-1-yl)propyl]urea;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 167976048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).