N-(2-methoxyethyl)-3-(4-methoxyphenyl)-N-[[4-[5-(propylaminomethyl)-2-pyridinyl]phenyl]methyl]propanamide;2,2,2-trifluoroacetic acid

C31H38F3N3O5 — CID 44536293

About N-(2-methoxyethyl)-3-(4-methoxyphenyl)-N-[[4-[5-(propylaminomethyl)-2-pyridinyl]phenyl]methyl]propanamide;2,2,2-trifluoroacetic acid

N-(2-methoxyethyl)-3-(4-methoxyphenyl)-N-[[4-[5-(propylaminomethyl)-2-pyridinyl]phenyl]methyl]propanamide;2,2,2-trifluoroacetic acid (PubChem CID 44536293) has the molecular formula C31H38F3N3O5 and a molecular weight of 589.66 g/mol. Its IUPAC name is N-(2-methoxyethyl)-3-(4-methoxyphenyl)-N-[[4-[5-(propylaminomethyl)-2-pyridinyl]phenyl]methyl]propanamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: N-(2-methoxyethyl)-3-(4-methoxyphenyl)-N-[[4-[5-(propylaminomethyl)-2-pyridinyl]phenyl]methyl]propanamide;2,2,2-trifluoroacetic acid
• PubChem CID: 44536293
• Molecular Formula: C31H38F3N3O5
• Molecular Weight: 589.66 g/mol
• Exact Mass: 589.28
• IUPAC Name: N-(2-methoxyethyl)-3-(4-methoxyphenyl)-N-[[4-[5-(propylaminomethyl)-2-pyridinyl]phenyl]methyl]propanamide;2,2,2-trifluoroacetic acid
• SMILES: CCCNCc1ccc(-c2ccc(CN(CCOC)C(=O)CCc3ccc(OC)cc3)cc2)nc1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C29H37N3O3.C2HF3O2/c1-4-17-30-20-25-9-15-28(31-21-25)26-11-5-24(6-12-26)22-32(18-19-34-2)29(33)16-10-23-7-13-27(35-3)14-8-23;3-2(4,5)1(6)7/h5-9,11-15,21,30H,4,10,16-20,22H2,1-3H3;(H,6,7)
• InChIKey: UQMBTUBJWQLCOI-UHFFFAOYSA-N
• XLogP: 5.50
• TPSA: 100.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.66
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(2-methoxyethyl)-3-(4-methoxyphenyl)-N-[[4-[5-(propylaminomethyl)-2-pyridinyl]phenyl]methyl]propanamide;2,2,2-trifluoroacetic acid?

The IUPAC name of N-(2-methoxyethyl)-3-(4-methoxyphenyl)-N-[[4-[5-(propylaminomethyl)-2-pyridinyl]phenyl]methyl]propanamide;2,2,2-trifluoroacetic acid (CID 44536293) is N-(2-methoxyethyl)-3-(4-methoxyphenyl)-N-[[4-[5-(propylaminomethyl)-2-pyridinyl]phenyl]methyl]propanamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for N-(2-methoxyethyl)-3-(4-methoxyphenyl)-N-[[4-[5-(propylaminomethyl)-2-pyridinyl]phenyl]methyl]propanamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for N-(2-methoxyethyl)-3-(4-methoxyphenyl)-N-[[4-[5-(propylaminomethyl)-2-pyridinyl]phenyl]methyl]propanamide;2,2,2-trifluoroacetic acid is CCCNCc1ccc(-c2ccc(CN(CCOC)C(=O)CCc3ccc(OC)cc3)cc2)nc1.O=C(O)C(F)(F)F.

What is the InChIKey of N-(2-methoxyethyl)-3-(4-methoxyphenyl)-N-[[4-[5-(propylaminomethyl)-2-pyridinyl]phenyl]methyl]propanamide;2,2,2-trifluoroacetic acid?

The InChIKey is UQMBTUBJWQLCOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N3O3.C2HF3O2/c1-4-17-30-20-25-9-15-28(31-21-25)26-11-5-24(6-12-26)22-32(18-19-34-2)29(33)16-10-23-7-13-27(35-3)14-8-23;3-2(4,5)1(6)7/h5-9,11-15,21,30H,4,10,16-20,22H2,1-3H3;(H,6,7).

What are the key properties of N-(2-methoxyethyl)-3-(4-methoxyphenyl)-N-[[4-[5-(propylaminomethyl)-2-pyridinyl]phenyl]methyl]propanamide;2,2,2-trifluoroacetic acid?

N-(2-methoxyethyl)-3-(4-methoxyphenyl)-N-[[4-[5-(propylaminomethyl)-2-pyridinyl]phenyl]methyl]propanamide;2,2,2-trifluoroacetic acid has a molecular weight of 589.66 g/mol, XLogP of 5.50, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-methoxyethyl)-3-(4-methoxyphenyl)-N-[[4-[5-(propylaminomethyl)-2-pyridinyl]phenyl]methyl]propanamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44536293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).