2-methyl-N-[[3-[3-[[3-(4-methylpiperazin-1-yl)propylamino]methyl]phenyl]phenyl]methyl]propan-1-amine;2,2,2-trifluoroacetic acid

C28H41F3N4O2 — CID 44534732

About 2-methyl-N-[[3-[3-[[3-(4-methylpiperazin-1-yl)propylamino]methyl]phenyl]phenyl]methyl]propan-1-amine;2,2,2-trifluoroacetic acid

2-methyl-N-[[3-[3-[[3-(4-methylpiperazin-1-yl)propylamino]methyl]phenyl]phenyl]methyl]propan-1-amine;2,2,2-trifluoroacetic acid (PubChem CID 44534732) has the molecular formula C28H41F3N4O2 and a molecular weight of 522.66 g/mol. Its IUPAC name is 2-methyl-N-[[3-[3-[[3-(4-methylpiperazin-1-yl)propylamino]methyl]phenyl]phenyl]methyl]propan-1-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 2-methyl-N-[[3-[3-[[3-(4-methylpiperazin-1-yl)propylamino]methyl]phenyl]phenyl]methyl]propan-1-amine;2,2,2-trifluoroacetic acid
• PubChem CID: 44534732
• Molecular Formula: C28H41F3N4O2
• Molecular Weight: 522.66 g/mol
• Exact Mass: 522.32
• IUPAC Name: 2-methyl-N-[[3-[3-[[3-(4-methylpiperazin-1-yl)propylamino]methyl]phenyl]phenyl]methyl]propan-1-amine;2,2,2-trifluoroacetic acid
• SMILES: CC(C)CNCc1cccc(-c2cccc(CNCCCN3CCN(C)CC3)c2)c1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C26H40N4.C2HF3O2/c1-22(2)19-28-21-24-8-5-10-26(18-24)25-9-4-7-23(17-25)20-27-11-6-12-30-15-13-29(3)14-16-30;3-2(4,5)1(6)7/h4-5,7-10,17-18,22,27-28H,6,11-16,19-21H2,1-3H3;(H,6,7)
• InChIKey: ZDYSTMWVLNUYDR-UHFFFAOYSA-N
• XLogP: 4.46
• TPSA: 67.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.66
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[[3-[3-[[3-(4-methylpiperazin-1-yl)propylamino]methyl]phenyl]phenyl]methyl]propan-1-amine;2,2,2-trifluoroacetic acid?

The IUPAC name of 2-methyl-N-[[3-[3-[[3-(4-methylpiperazin-1-yl)propylamino]methyl]phenyl]phenyl]methyl]propan-1-amine;2,2,2-trifluoroacetic acid (CID 44534732) is 2-methyl-N-[[3-[3-[[3-(4-methylpiperazin-1-yl)propylamino]methyl]phenyl]phenyl]methyl]propan-1-amine;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 2-methyl-N-[[3-[3-[[3-(4-methylpiperazin-1-yl)propylamino]methyl]phenyl]phenyl]methyl]propan-1-amine;2,2,2-trifluoroacetic acid?

The canonical SMILES for 2-methyl-N-[[3-[3-[[3-(4-methylpiperazin-1-yl)propylamino]methyl]phenyl]phenyl]methyl]propan-1-amine;2,2,2-trifluoroacetic acid is CC(C)CNCc1cccc(-c2cccc(CNCCCN3CCN(C)CC3)c2)c1.O=C(O)C(F)(F)F.

What is the InChIKey of 2-methyl-N-[[3-[3-[[3-(4-methylpiperazin-1-yl)propylamino]methyl]phenyl]phenyl]methyl]propan-1-amine;2,2,2-trifluoroacetic acid?

The InChIKey is ZDYSTMWVLNUYDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H40N4.C2HF3O2/c1-22(2)19-28-21-24-8-5-10-26(18-24)25-9-4-7-23(17-25)20-27-11-6-12-30-15-13-29(3)14-16-30;3-2(4,5)1(6)7/h4-5,7-10,17-18,22,27-28H,6,11-16,19-21H2,1-3H3;(H,6,7).

What are the key properties of 2-methyl-N-[[3-[3-[[3-(4-methylpiperazin-1-yl)propylamino]methyl]phenyl]phenyl]methyl]propan-1-amine;2,2,2-trifluoroacetic acid?

2-methyl-N-[[3-[3-[[3-(4-methylpiperazin-1-yl)propylamino]methyl]phenyl]phenyl]methyl]propan-1-amine;2,2,2-trifluoroacetic acid has a molecular weight of 522.66 g/mol, XLogP of 4.46, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-N-[[3-[3-[[3-(4-methylpiperazin-1-yl)propylamino]methyl]phenyl]phenyl]methyl]propan-1-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44534732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).