1-benzyl-N-[[3-[4-[(2-methoxyethylamino)methyl]phenyl]phenyl]methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid

C31H38F3N3O3 — CID 44534730

About 1-benzyl-N-[[3-[4-[(2-methoxyethylamino)methyl]phenyl]phenyl]methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid

1-benzyl-N-[[3-[4-[(2-methoxyethylamino)methyl]phenyl]phenyl]methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid (PubChem CID 44534730) has the molecular formula C31H38F3N3O3 and a molecular weight of 557.66 g/mol. Its IUPAC name is 1-benzyl-N-[[3-[4-[(2-methoxyethylamino)methyl]phenyl]phenyl]methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 1-benzyl-N-[[3-[4-[(2-methoxyethylamino)methyl]phenyl]phenyl]methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid
• PubChem CID: 44534730
• Molecular Formula: C31H38F3N3O3
• Molecular Weight: 557.66 g/mol
• Exact Mass: 557.29
• IUPAC Name: 1-benzyl-N-[[3-[4-[(2-methoxyethylamino)methyl]phenyl]phenyl]methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid
• SMILES: COCCNCc1ccc(-c2cccc(CNC3CCN(Cc4ccccc4)CC3)c2)cc1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C29H37N3O.C2HF3O2/c1-33-19-16-30-21-24-10-12-27(13-11-24)28-9-5-8-26(20-28)22-31-29-14-17-32(18-15-29)23-25-6-3-2-4-7-25;3-2(4,5)1(6)7/h2-13,20,29-31H,14-19,21-23H2,1H3;(H,6,7)
• InChIKey: RXADBNWMSDPBOG-UHFFFAOYSA-N
• XLogP: 5.48
• TPSA: 73.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.66
LogP ≤ 5	5.48
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 1-benzyl-N-[[3-[4-[(2-methoxyethylamino)methyl]phenyl]phenyl]methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid?

The IUPAC name of 1-benzyl-N-[[3-[4-[(2-methoxyethylamino)methyl]phenyl]phenyl]methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid (CID 44534730) is 1-benzyl-N-[[3-[4-[(2-methoxyethylamino)methyl]phenyl]phenyl]methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 1-benzyl-N-[[3-[4-[(2-methoxyethylamino)methyl]phenyl]phenyl]methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid?

The canonical SMILES for 1-benzyl-N-[[3-[4-[(2-methoxyethylamino)methyl]phenyl]phenyl]methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid is COCCNCc1ccc(-c2cccc(CNC3CCN(Cc4ccccc4)CC3)c2)cc1.O=C(O)C(F)(F)F.

What is the InChIKey of 1-benzyl-N-[[3-[4-[(2-methoxyethylamino)methyl]phenyl]phenyl]methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid?

The InChIKey is RXADBNWMSDPBOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N3O.C2HF3O2/c1-33-19-16-30-21-24-10-12-27(13-11-24)28-9-5-8-26(20-28)22-31-29-14-17-32(18-15-29)23-25-6-3-2-4-7-25;3-2(4,5)1(6)7/h2-13,20,29-31H,14-19,21-23H2,1H3;(H,6,7).

What are the key properties of 1-benzyl-N-[[3-[4-[(2-methoxyethylamino)methyl]phenyl]phenyl]methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid?

1-benzyl-N-[[3-[4-[(2-methoxyethylamino)methyl]phenyl]phenyl]methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid has a molecular weight of 557.66 g/mol, XLogP of 5.48, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-benzyl-N-[[3-[4-[(2-methoxyethylamino)methyl]phenyl]phenyl]methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44534730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).