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

C25H31F3N4O5 — CID 146060169

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

3-[[N-(3-ethoxypropyl)-C-(4-phenylpiperazin-1-yl)carbonimidoyl]amino]benzoic acid;2,2,2-trifluoroacetic acid (PubChem CID 146060169) has the molecular formula C25H31F3N4O5 and a molecular weight of 524.54 g/mol. Its IUPAC name is 3-[[N-(3-ethoxypropyl)-C-(4-phenylpiperazin-1-yl)carbonimidoyl]amino]benzoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 3-[[N-(3-ethoxypropyl)-C-(4-phenylpiperazin-1-yl)carbonimidoyl]amino]benzoic acid;2,2,2-trifluoroacetic acid
• PubChem CID: 146060169
• Molecular Formula: C25H31F3N4O5
• Molecular Weight: 524.54 g/mol
• Exact Mass: 524.22
• IUPAC Name: 3-[[N-(3-ethoxypropyl)-C-(4-phenylpiperazin-1-yl)carbonimidoyl]amino]benzoic acid;2,2,2-trifluoroacetic acid
• SMILES: CCOCCC/N=C(/Nc1cccc(C(=O)O)c1)N1CCN(c2ccccc2)CC1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C23H30N4O3.C2HF3O2/c1-2-30-17-7-12-24-23(25-20-9-6-8-19(18-20)22(28)29)27-15-13-26(14-16-27)21-10-4-3-5-11-21;3-2(4,5)1(6)7/h3-6,8-11,18H,2,7,12-17H2,1H3,(H,24,25)(H,28,29);(H,6,7)
• InChIKey: BSRSTUUXPLKZQH-UHFFFAOYSA-N
• XLogP: 4.03
• TPSA: 114.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.54
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

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-phenylpiperazin-1-yl)carbonimidoyl]amino]benzoic acid;2,2,2-trifluoroacetic acid?

The IUPAC name of 3-[[N-(3-ethoxypropyl)-C-(4-phenylpiperazin-1-yl)carbonimidoyl]amino]benzoic acid;2,2,2-trifluoroacetic acid (CID 146060169) is 3-[[N-(3-ethoxypropyl)-C-(4-phenylpiperazin-1-yl)carbonimidoyl]amino]benzoic acid;2,2,2-trifluoroacetic acid.

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

The canonical SMILES for 3-[[N-(3-ethoxypropyl)-C-(4-phenylpiperazin-1-yl)carbonimidoyl]amino]benzoic acid;2,2,2-trifluoroacetic acid is CCOCCC/N=C(/Nc1cccc(C(=O)O)c1)N1CCN(c2ccccc2)CC1.O=C(O)C(F)(F)F.

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

The InChIKey is BSRSTUUXPLKZQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O3.C2HF3O2/c1-2-30-17-7-12-24-23(25-20-9-6-8-19(18-20)22(28)29)27-15-13-26(14-16-27)21-10-4-3-5-11-21;3-2(4,5)1(6)7/h3-6,8-11,18H,2,7,12-17H2,1H3,(H,24,25)(H,28,29);(H,6,7).

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

3-[[N-(3-ethoxypropyl)-C-(4-phenylpiperazin-1-yl)carbonimidoyl]amino]benzoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 524.54 g/mol, XLogP of 4.03, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[N-(3-ethoxypropyl)-C-(4-phenylpiperazin-1-yl)carbonimidoyl]amino]benzoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 146060169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).