N-(2-methoxyethyl)-4-phenylmethoxy-N-[[4-[5-(propylaminomethyl)-2-pyridinyl]phenyl]methyl]butanamide;2,2,2-trifluoroacetic acid

C32H40F3N3O5 — CID 44536301

About N-(2-methoxyethyl)-4-phenylmethoxy-N-[[4-[5-(propylaminomethyl)-2-pyridinyl]phenyl]methyl]butanamide;2,2,2-trifluoroacetic acid

N-(2-methoxyethyl)-4-phenylmethoxy-N-[[4-[5-(propylaminomethyl)-2-pyridinyl]phenyl]methyl]butanamide;2,2,2-trifluoroacetic acid (PubChem CID 44536301) has the molecular formula C32H40F3N3O5 and a molecular weight of 603.68 g/mol. Its IUPAC name is N-(2-methoxyethyl)-4-phenylmethoxy-N-[[4-[5-(propylaminomethyl)-2-pyridinyl]phenyl]methyl]butanamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: N-(2-methoxyethyl)-4-phenylmethoxy-N-[[4-[5-(propylaminomethyl)-2-pyridinyl]phenyl]methyl]butanamide;2,2,2-trifluoroacetic acid
• PubChem CID: 44536301
• Molecular Formula: C32H40F3N3O5
• Molecular Weight: 603.68 g/mol
• Exact Mass: 603.29
• IUPAC Name: N-(2-methoxyethyl)-4-phenylmethoxy-N-[[4-[5-(propylaminomethyl)-2-pyridinyl]phenyl]methyl]butanamide;2,2,2-trifluoroacetic acid
• SMILES: CCCNCc1ccc(-c2ccc(CN(CCOC)C(=O)CCCOCc3ccccc3)cc2)nc1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C30H39N3O3.C2HF3O2/c1-3-17-31-21-27-13-16-29(32-22-27)28-14-11-25(12-15-28)23-33(18-20-35-2)30(34)10-7-19-36-24-26-8-5-4-6-9-26;3-2(4,5)1(6)7/h4-6,8-9,11-16,22,31H,3,7,10,17-21,23-24H2,1-2H3;(H,6,7)
• InChIKey: CZNWOAVKJYMMSA-UHFFFAOYSA-N
• XLogP: 5.85
• TPSA: 100.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.68
LogP ≤ 5	5.85
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)-4-phenylmethoxy-N-[[4-[5-(propylaminomethyl)-2-pyridinyl]phenyl]methyl]butanamide;2,2,2-trifluoroacetic acid?

The IUPAC name of N-(2-methoxyethyl)-4-phenylmethoxy-N-[[4-[5-(propylaminomethyl)-2-pyridinyl]phenyl]methyl]butanamide;2,2,2-trifluoroacetic acid (CID 44536301) is N-(2-methoxyethyl)-4-phenylmethoxy-N-[[4-[5-(propylaminomethyl)-2-pyridinyl]phenyl]methyl]butanamide;2,2,2-trifluoroacetic acid.

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

The canonical SMILES for N-(2-methoxyethyl)-4-phenylmethoxy-N-[[4-[5-(propylaminomethyl)-2-pyridinyl]phenyl]methyl]butanamide;2,2,2-trifluoroacetic acid is CCCNCc1ccc(-c2ccc(CN(CCOC)C(=O)CCCOCc3ccccc3)cc2)nc1.O=C(O)C(F)(F)F.

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

The InChIKey is CZNWOAVKJYMMSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39N3O3.C2HF3O2/c1-3-17-31-21-27-13-16-29(32-22-27)28-14-11-25(12-15-28)23-33(18-20-35-2)30(34)10-7-19-36-24-26-8-5-4-6-9-26;3-2(4,5)1(6)7/h4-6,8-9,11-16,22,31H,3,7,10,17-21,23-24H2,1-2H3;(H,6,7).

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

N-(2-methoxyethyl)-4-phenylmethoxy-N-[[4-[5-(propylaminomethyl)-2-pyridinyl]phenyl]methyl]butanamide;2,2,2-trifluoroacetic acid has a molecular weight of 603.68 g/mol, XLogP of 5.85, 16 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-methoxyethyl)-4-phenylmethoxy-N-[[4-[5-(propylaminomethyl)-2-pyridinyl]phenyl]methyl]butanamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44536301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).