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

C32H41F3N4O2 — CID 44535015

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

3-(4-methylpiperazin-1-yl)-N-[[3-[4-[(2-phenylethylamino)methyl]phenyl]phenyl]methyl]propan-1-amine;2,2,2-trifluoroacetic acid (PubChem CID 44535015) has the molecular formula C32H41F3N4O2 and a molecular weight of 570.70 g/mol. Its IUPAC name is 3-(4-methylpiperazin-1-yl)-N-[[3-[4-[(2-phenylethylamino)methyl]phenyl]phenyl]methyl]propan-1-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 3-(4-methylpiperazin-1-yl)-N-[[3-[4-[(2-phenylethylamino)methyl]phenyl]phenyl]methyl]propan-1-amine;2,2,2-trifluoroacetic acid
• PubChem CID: 44535015
• Molecular Formula: C32H41F3N4O2
• Molecular Weight: 570.70 g/mol
• Exact Mass: 570.32
• IUPAC Name: 3-(4-methylpiperazin-1-yl)-N-[[3-[4-[(2-phenylethylamino)methyl]phenyl]phenyl]methyl]propan-1-amine;2,2,2-trifluoroacetic acid
• SMILES: CN1CCN(CCCNCc2cccc(-c3ccc(CNCCc4ccccc4)cc3)c2)CC1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C30H40N4.C2HF3O2/c1-33-19-21-34(22-20-33)18-6-16-31-25-28-9-5-10-30(23-28)29-13-11-27(12-14-29)24-32-17-15-26-7-3-2-4-8-26;3-2(4,5)1(6)7/h2-5,7-14,23,31-32H,6,15-22,24-25H2,1H3;(H,6,7)
• InChIKey: IFBLGRRPLIRPCQ-UHFFFAOYSA-N
• XLogP: 5.05
• TPSA: 67.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.70
LogP ≤ 5	5.05
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 3-(4-methylpiperazin-1-yl)-N-[[3-[4-[(2-phenylethylamino)methyl]phenyl]phenyl]methyl]propan-1-amine;2,2,2-trifluoroacetic acid?

The IUPAC name of 3-(4-methylpiperazin-1-yl)-N-[[3-[4-[(2-phenylethylamino)methyl]phenyl]phenyl]methyl]propan-1-amine;2,2,2-trifluoroacetic acid (CID 44535015) is 3-(4-methylpiperazin-1-yl)-N-[[3-[4-[(2-phenylethylamino)methyl]phenyl]phenyl]methyl]propan-1-amine;2,2,2-trifluoroacetic acid.

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

The canonical SMILES for 3-(4-methylpiperazin-1-yl)-N-[[3-[4-[(2-phenylethylamino)methyl]phenyl]phenyl]methyl]propan-1-amine;2,2,2-trifluoroacetic acid is CN1CCN(CCCNCc2cccc(-c3ccc(CNCCc4ccccc4)cc3)c2)CC1.O=C(O)C(F)(F)F.

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

The InChIKey is IFBLGRRPLIRPCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40N4.C2HF3O2/c1-33-19-21-34(22-20-33)18-6-16-31-25-28-9-5-10-30(23-28)29-13-11-27(12-14-29)24-32-17-15-26-7-3-2-4-8-26;3-2(4,5)1(6)7/h2-5,7-14,23,31-32H,6,15-22,24-25H2,1H3;(H,6,7).

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

3-(4-methylpiperazin-1-yl)-N-[[3-[4-[(2-phenylethylamino)methyl]phenyl]phenyl]methyl]propan-1-amine;2,2,2-trifluoroacetic acid has a molecular weight of 570.70 g/mol, XLogP of 5.05, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-methylpiperazin-1-yl)-N-[[3-[4-[(2-phenylethylamino)methyl]phenyl]phenyl]methyl]propan-1-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44535015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).