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

C29H33ClF3N3O5 — CID 44536297

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

2-(2-chlorophenoxy)-N-(2-methoxyethyl)-N-[[4-[5-(propylaminomethyl)-2-pyridinyl]phenyl]methyl]acetamide;2,2,2-trifluoroacetic acid (PubChem CID 44536297) has the molecular formula C29H33ClF3N3O5 and a molecular weight of 596.05 g/mol. Its IUPAC name is 2-(2-chlorophenoxy)-N-(2-methoxyethyl)-N-[[4-[5-(propylaminomethyl)-2-pyridinyl]phenyl]methyl]acetamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 2-(2-chlorophenoxy)-N-(2-methoxyethyl)-N-[[4-[5-(propylaminomethyl)-2-pyridinyl]phenyl]methyl]acetamide;2,2,2-trifluoroacetic acid
• PubChem CID: 44536297
• Molecular Formula: C29H33ClF3N3O5
• Molecular Weight: 596.05 g/mol
• Exact Mass: 595.21
• IUPAC Name: 2-(2-chlorophenoxy)-N-(2-methoxyethyl)-N-[[4-[5-(propylaminomethyl)-2-pyridinyl]phenyl]methyl]acetamide;2,2,2-trifluoroacetic acid
• SMILES: CCCNCc1ccc(-c2ccc(CN(CCOC)C(=O)COc3ccccc3Cl)cc2)nc1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C27H32ClN3O3.C2HF3O2/c1-3-14-29-17-22-10-13-25(30-18-22)23-11-8-21(9-12-23)19-31(15-16-33-2)27(32)20-34-26-7-5-4-6-24(26)28;3-2(4,5)1(6)7/h4-13,18,29H,3,14-17,19-20H2,1-2H3;(H,6,7)
• InChIKey: CRCHOPVKXVIUDK-UHFFFAOYSA-N
• XLogP: 5.59
• TPSA: 100.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.05
LogP ≤ 5	5.59
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 2-(2-chlorophenoxy)-N-(2-methoxyethyl)-N-[[4-[5-(propylaminomethyl)-2-pyridinyl]phenyl]methyl]acetamide;2,2,2-trifluoroacetic acid?

The IUPAC name of 2-(2-chlorophenoxy)-N-(2-methoxyethyl)-N-[[4-[5-(propylaminomethyl)-2-pyridinyl]phenyl]methyl]acetamide;2,2,2-trifluoroacetic acid (CID 44536297) is 2-(2-chlorophenoxy)-N-(2-methoxyethyl)-N-[[4-[5-(propylaminomethyl)-2-pyridinyl]phenyl]methyl]acetamide;2,2,2-trifluoroacetic acid.

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

The canonical SMILES for 2-(2-chlorophenoxy)-N-(2-methoxyethyl)-N-[[4-[5-(propylaminomethyl)-2-pyridinyl]phenyl]methyl]acetamide;2,2,2-trifluoroacetic acid is CCCNCc1ccc(-c2ccc(CN(CCOC)C(=O)COc3ccccc3Cl)cc2)nc1.O=C(O)C(F)(F)F.

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

The InChIKey is CRCHOPVKXVIUDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32ClN3O3.C2HF3O2/c1-3-14-29-17-22-10-13-25(30-18-22)23-11-8-21(9-12-23)19-31(15-16-33-2)27(32)20-34-26-7-5-4-6-24(26)28;3-2(4,5)1(6)7/h4-13,18,29H,3,14-17,19-20H2,1-2H3;(H,6,7).

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

2-(2-chlorophenoxy)-N-(2-methoxyethyl)-N-[[4-[5-(propylaminomethyl)-2-pyridinyl]phenyl]methyl]acetamide;2,2,2-trifluoroacetic acid has a molecular weight of 596.05 g/mol, XLogP of 5.59, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-chlorophenoxy)-N-(2-methoxyethyl)-N-[[4-[5-(propylaminomethyl)-2-pyridinyl]phenyl]methyl]acetamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44536297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).