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

C26H33F3N4O6 — CID 146060159

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

3-[[N-(3-ethoxypropyl)-C-[4-(2-methoxyphenyl)piperazin-1-yl]carbonimidoyl]amino]benzoic acid;2,2,2-trifluoroacetic acid (PubChem CID 146060159) has the molecular formula C26H33F3N4O6 and a molecular weight of 554.57 g/mol. Its IUPAC name is 3-[[N-(3-ethoxypropyl)-C-[4-(2-methoxyphenyl)piperazin-1-yl]carbonimidoyl]amino]benzoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 3-[[N-(3-ethoxypropyl)-C-[4-(2-methoxyphenyl)piperazin-1-yl]carbonimidoyl]amino]benzoic acid;2,2,2-trifluoroacetic acid
• PubChem CID: 146060159
• Molecular Formula: C26H33F3N4O6
• Molecular Weight: 554.57 g/mol
• Exact Mass: 554.24
• IUPAC Name: 3-[[N-(3-ethoxypropyl)-C-[4-(2-methoxyphenyl)piperazin-1-yl]carbonimidoyl]amino]benzoic acid;2,2,2-trifluoroacetic acid
• SMILES: CCOCCC/N=C(/Nc1cccc(C(=O)O)c1)N1CCN(c2ccccc2OC)CC1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C24H32N4O4.C2HF3O2/c1-3-32-17-7-12-25-24(26-20-9-6-8-19(18-20)23(29)30)28-15-13-27(14-16-28)21-10-4-5-11-22(21)31-2;3-2(4,5)1(6)7/h4-6,8-11,18H,3,7,12-17H2,1-2H3,(H,25,26)(H,29,30);(H,6,7)
• InChIKey: ZMSITSJISGHAJH-UHFFFAOYSA-N
• XLogP: 4.04
• TPSA: 123.93 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.57
LogP ≤ 5	4.04
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-[[N-(3-ethoxypropyl)-C-[4-(2-methoxyphenyl)piperazin-1-yl]carbonimidoyl]amino]benzoic acid;2,2,2-trifluoroacetic acid?

The IUPAC name of 3-[[N-(3-ethoxypropyl)-C-[4-(2-methoxyphenyl)piperazin-1-yl]carbonimidoyl]amino]benzoic acid;2,2,2-trifluoroacetic acid (CID 146060159) is 3-[[N-(3-ethoxypropyl)-C-[4-(2-methoxyphenyl)piperazin-1-yl]carbonimidoyl]amino]benzoic acid;2,2,2-trifluoroacetic acid.

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

The canonical SMILES for 3-[[N-(3-ethoxypropyl)-C-[4-(2-methoxyphenyl)piperazin-1-yl]carbonimidoyl]amino]benzoic acid;2,2,2-trifluoroacetic acid is CCOCCC/N=C(/Nc1cccc(C(=O)O)c1)N1CCN(c2ccccc2OC)CC1.O=C(O)C(F)(F)F.

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

The InChIKey is ZMSITSJISGHAJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N4O4.C2HF3O2/c1-3-32-17-7-12-25-24(26-20-9-6-8-19(18-20)23(29)30)28-15-13-27(14-16-28)21-10-4-5-11-22(21)31-2;3-2(4,5)1(6)7/h4-6,8-11,18H,3,7,12-17H2,1-2H3,(H,25,26)(H,29,30);(H,6,7).

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

3-[[N-(3-ethoxypropyl)-C-[4-(2-methoxyphenyl)piperazin-1-yl]carbonimidoyl]amino]benzoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 554.57 g/mol, XLogP of 4.04, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[N-(3-ethoxypropyl)-C-[4-(2-methoxyphenyl)piperazin-1-yl]carbonimidoyl]amino]benzoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 146060159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).