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

C24H34F3N5O7 — CID 146060127

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

4-[[N-(3-methoxypropyl)-C-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]carbonimidoyl]amino]benzoic acid;2,2,2-trifluoroacetic acid (PubChem CID 146060127) has the molecular formula C24H34F3N5O7 and a molecular weight of 561.56 g/mol. Its IUPAC name is 4-[[N-(3-methoxypropyl)-C-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]carbonimidoyl]amino]benzoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 4-[[N-(3-methoxypropyl)-C-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]carbonimidoyl]amino]benzoic acid;2,2,2-trifluoroacetic acid
• PubChem CID: 146060127
• Molecular Formula: C24H34F3N5O7
• Molecular Weight: 561.56 g/mol
• Exact Mass: 561.24
• IUPAC Name: 4-[[N-(3-methoxypropyl)-C-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]carbonimidoyl]amino]benzoic acid;2,2,2-trifluoroacetic acid
• SMILES: COCCC/N=C(/Nc1ccc(C(=O)O)cc1)N1CCN(CC(=O)N2CCOCC2)CC1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C22H33N5O5.C2HF3O2/c1-31-14-2-7-23-22(24-19-5-3-18(4-6-19)21(29)30)27-10-8-25(9-11-27)17-20(28)26-12-15-32-16-13-26;3-2(4,5)1(6)7/h3-6H,2,7-17H2,1H3,(H,23,24)(H,29,30);(H,6,7)
• InChIKey: RAAUEXZHCUVXQS-UHFFFAOYSA-N
• XLogP: 1.30
• TPSA: 144.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.56
LogP ≤ 5	1.30
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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

The IUPAC name of 4-[[N-(3-methoxypropyl)-C-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]carbonimidoyl]amino]benzoic acid;2,2,2-trifluoroacetic acid (CID 146060127) is 4-[[N-(3-methoxypropyl)-C-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]carbonimidoyl]amino]benzoic acid;2,2,2-trifluoroacetic acid.

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

The canonical SMILES for 4-[[N-(3-methoxypropyl)-C-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]carbonimidoyl]amino]benzoic acid;2,2,2-trifluoroacetic acid is COCCC/N=C(/Nc1ccc(C(=O)O)cc1)N1CCN(CC(=O)N2CCOCC2)CC1.O=C(O)C(F)(F)F.

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

The InChIKey is RAAUEXZHCUVXQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N5O5.C2HF3O2/c1-31-14-2-7-23-22(24-19-5-3-18(4-6-19)21(29)30)27-10-8-25(9-11-27)17-20(28)26-12-15-32-16-13-26;3-2(4,5)1(6)7/h3-6H,2,7-17H2,1H3,(H,23,24)(H,29,30);(H,6,7).

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

4-[[N-(3-methoxypropyl)-C-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]carbonimidoyl]amino]benzoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 561.56 g/mol, XLogP of 1.30, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[N-(3-methoxypropyl)-C-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]carbonimidoyl]amino]benzoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 146060127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).