3-[[C-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-N-(3-methoxypropyl)carbonimidoyl]amino]benzoic acid;2,2,2-trifluoroacetic acid

C26H32ClF3N4O6 — CID 146060154

About 3-[[C-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-N-(3-methoxypropyl)carbonimidoyl]amino]benzoic acid;2,2,2-trifluoroacetic acid

3-[[C-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-N-(3-methoxypropyl)carbonimidoyl]amino]benzoic acid;2,2,2-trifluoroacetic acid (PubChem CID 146060154) has the molecular formula C26H32ClF3N4O6 and a molecular weight of 589.01 g/mol. Its IUPAC name is 3-[[C-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-N-(3-methoxypropyl)carbonimidoyl]amino]benzoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 3-[[C-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-N-(3-methoxypropyl)carbonimidoyl]amino]benzoic acid;2,2,2-trifluoroacetic acid
• PubChem CID: 146060154
• Molecular Formula: C26H32ClF3N4O6
• Molecular Weight: 589.01 g/mol
• Exact Mass: 588.20
• IUPAC Name: 3-[[C-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-N-(3-methoxypropyl)carbonimidoyl]amino]benzoic acid;2,2,2-trifluoroacetic acid
• SMILES: COCCC/N=C(/Nc1cccc(C(=O)O)c1)N1CCN(CCOc2ccc(Cl)cc2)CC1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C24H31ClN4O4.C2HF3O2/c1-32-16-3-10-26-24(27-21-5-2-4-19(18-21)23(30)31)29-13-11-28(12-14-29)15-17-33-22-8-6-20(25)7-9-22;3-2(4,5)1(6)7/h2,4-9,18H,3,10-17H2,1H3,(H,26,27)(H,30,31);(H,6,7)
• InChIKey: SJEULLKSUGLWDM-UHFFFAOYSA-N
• XLogP: 4.17
• TPSA: 123.93 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	589.01
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[C-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-N-(3-methoxypropyl)carbonimidoyl]amino]benzoic acid;2,2,2-trifluoroacetic acid?

The IUPAC name of 3-[[C-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-N-(3-methoxypropyl)carbonimidoyl]amino]benzoic acid;2,2,2-trifluoroacetic acid (CID 146060154) is 3-[[C-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-N-(3-methoxypropyl)carbonimidoyl]amino]benzoic acid;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 3-[[C-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-N-(3-methoxypropyl)carbonimidoyl]amino]benzoic acid;2,2,2-trifluoroacetic acid?

The canonical SMILES for 3-[[C-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-N-(3-methoxypropyl)carbonimidoyl]amino]benzoic acid;2,2,2-trifluoroacetic acid is COCCC/N=C(/Nc1cccc(C(=O)O)c1)N1CCN(CCOc2ccc(Cl)cc2)CC1.O=C(O)C(F)(F)F.

What is the InChIKey of 3-[[C-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-N-(3-methoxypropyl)carbonimidoyl]amino]benzoic acid;2,2,2-trifluoroacetic acid?

The InChIKey is SJEULLKSUGLWDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31ClN4O4.C2HF3O2/c1-32-16-3-10-26-24(27-21-5-2-4-19(18-21)23(30)31)29-13-11-28(12-14-29)15-17-33-22-8-6-20(25)7-9-22;3-2(4,5)1(6)7/h2,4-9,18H,3,10-17H2,1H3,(H,26,27)(H,30,31);(H,6,7).

What are the key properties of 3-[[C-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-N-(3-methoxypropyl)carbonimidoyl]amino]benzoic acid;2,2,2-trifluoroacetic acid?

3-[[C-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-N-(3-methoxypropyl)carbonimidoyl]amino]benzoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 589.01 g/mol, XLogP of 4.17, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[C-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-N-(3-methoxypropyl)carbonimidoyl]amino]benzoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 146060154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).