N-[2-(dimethylamino)ethyl]-N-[[2-[4-[(2-phenylethylamino)methyl]phenyl]phenyl]methyl]benzamide;2,2,2-trifluoroacetic acid

C35H38F3N3O3 — CID 44534806

About N-[2-(dimethylamino)ethyl]-N-[[2-[4-[(2-phenylethylamino)methyl]phenyl]phenyl]methyl]benzamide;2,2,2-trifluoroacetic acid

N-[2-(dimethylamino)ethyl]-N-[[2-[4-[(2-phenylethylamino)methyl]phenyl]phenyl]methyl]benzamide;2,2,2-trifluoroacetic acid (PubChem CID 44534806) has the molecular formula C35H38F3N3O3 and a molecular weight of 605.70 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-N-[[2-[4-[(2-phenylethylamino)methyl]phenyl]phenyl]methyl]benzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: N-[2-(dimethylamino)ethyl]-N-[[2-[4-[(2-phenylethylamino)methyl]phenyl]phenyl]methyl]benzamide;2,2,2-trifluoroacetic acid
• PubChem CID: 44534806
• Molecular Formula: C35H38F3N3O3
• Molecular Weight: 605.70 g/mol
• Exact Mass: 605.29
• IUPAC Name: N-[2-(dimethylamino)ethyl]-N-[[2-[4-[(2-phenylethylamino)methyl]phenyl]phenyl]methyl]benzamide;2,2,2-trifluoroacetic acid
• SMILES: CN(C)CCN(Cc1ccccc1-c1ccc(CNCCc2ccccc2)cc1)C(=O)c1ccccc1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C33H37N3O.C2HF3O2/c1-35(2)23-24-36(33(37)30-13-7-4-8-14-30)26-31-15-9-10-16-32(31)29-19-17-28(18-20-29)25-34-22-21-27-11-5-3-6-12-27;3-2(4,5)1(6)7/h3-20,34H,21-26H2,1-2H3;(H,6,7)
• InChIKey: JCNKABYIGZFYMR-UHFFFAOYSA-N
• XLogP: 6.52
• TPSA: 72.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.70
LogP ≤ 5	6.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)ethyl]-N-[[2-[4-[(2-phenylethylamino)methyl]phenyl]phenyl]methyl]benzamide;2,2,2-trifluoroacetic acid?

The IUPAC name of N-[2-(dimethylamino)ethyl]-N-[[2-[4-[(2-phenylethylamino)methyl]phenyl]phenyl]methyl]benzamide;2,2,2-trifluoroacetic acid (CID 44534806) is N-[2-(dimethylamino)ethyl]-N-[[2-[4-[(2-phenylethylamino)methyl]phenyl]phenyl]methyl]benzamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for N-[2-(dimethylamino)ethyl]-N-[[2-[4-[(2-phenylethylamino)methyl]phenyl]phenyl]methyl]benzamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for N-[2-(dimethylamino)ethyl]-N-[[2-[4-[(2-phenylethylamino)methyl]phenyl]phenyl]methyl]benzamide;2,2,2-trifluoroacetic acid is CN(C)CCN(Cc1ccccc1-c1ccc(CNCCc2ccccc2)cc1)C(=O)c1ccccc1.O=C(O)C(F)(F)F.

What is the InChIKey of N-[2-(dimethylamino)ethyl]-N-[[2-[4-[(2-phenylethylamino)methyl]phenyl]phenyl]methyl]benzamide;2,2,2-trifluoroacetic acid?

The InChIKey is JCNKABYIGZFYMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37N3O.C2HF3O2/c1-35(2)23-24-36(33(37)30-13-7-4-8-14-30)26-31-15-9-10-16-32(31)29-19-17-28(18-20-29)25-34-22-21-27-11-5-3-6-12-27;3-2(4,5)1(6)7/h3-20,34H,21-26H2,1-2H3;(H,6,7).

What are the key properties of N-[2-(dimethylamino)ethyl]-N-[[2-[4-[(2-phenylethylamino)methyl]phenyl]phenyl]methyl]benzamide;2,2,2-trifluoroacetic acid?

N-[2-(dimethylamino)ethyl]-N-[[2-[4-[(2-phenylethylamino)methyl]phenyl]phenyl]methyl]benzamide;2,2,2-trifluoroacetic acid has a molecular weight of 605.70 g/mol, XLogP of 6.52, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(dimethylamino)ethyl]-N-[[2-[4-[(2-phenylethylamino)methyl]phenyl]phenyl]methyl]benzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44534806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).