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

C24H26F3N5O4 — CID 146060240

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

3-[[N-benzyl-C-[4-(2-cyanoethyl)piperazin-1-yl]carbonimidoyl]amino]benzoic acid;2,2,2-trifluoroacetic acid (PubChem CID 146060240) has the molecular formula C24H26F3N5O4 and a molecular weight of 505.50 g/mol. Its IUPAC name is 3-[[N-benzyl-C-[4-(2-cyanoethyl)piperazin-1-yl]carbonimidoyl]amino]benzoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 3-[[N-benzyl-C-[4-(2-cyanoethyl)piperazin-1-yl]carbonimidoyl]amino]benzoic acid;2,2,2-trifluoroacetic acid
• PubChem CID: 146060240
• Molecular Formula: C24H26F3N5O4
• Molecular Weight: 505.50 g/mol
• Exact Mass: 505.19
• IUPAC Name: 3-[[N-benzyl-C-[4-(2-cyanoethyl)piperazin-1-yl]carbonimidoyl]amino]benzoic acid;2,2,2-trifluoroacetic acid
• SMILES: N#CCCN1CCN(/C(=N\Cc2ccccc2)Nc2cccc(C(=O)O)c2)CC1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C22H25N5O2.C2HF3O2/c23-10-5-11-26-12-14-27(15-13-26)22(24-17-18-6-2-1-3-7-18)25-20-9-4-8-19(16-20)21(28)29;3-2(4,5)1(6)7/h1-4,6-9,16H,5,11-15,17H2,(H,24,25)(H,28,29);(H,6,7)
• InChIKey: GMDZTIKKNYVMOM-UHFFFAOYSA-N
• XLogP: 3.52
• TPSA: 129.26 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.50
LogP ≤ 5	3.52
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'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-benzyl-C-[4-(2-cyanoethyl)piperazin-1-yl]carbonimidoyl]amino]benzoic acid;2,2,2-trifluoroacetic acid?

The IUPAC name of 3-[[N-benzyl-C-[4-(2-cyanoethyl)piperazin-1-yl]carbonimidoyl]amino]benzoic acid;2,2,2-trifluoroacetic acid (CID 146060240) is 3-[[N-benzyl-C-[4-(2-cyanoethyl)piperazin-1-yl]carbonimidoyl]amino]benzoic acid;2,2,2-trifluoroacetic acid.

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

The canonical SMILES for 3-[[N-benzyl-C-[4-(2-cyanoethyl)piperazin-1-yl]carbonimidoyl]amino]benzoic acid;2,2,2-trifluoroacetic acid is N#CCCN1CCN(/C(=N\Cc2ccccc2)Nc2cccc(C(=O)O)c2)CC1.O=C(O)C(F)(F)F.

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

The InChIKey is GMDZTIKKNYVMOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O2.C2HF3O2/c23-10-5-11-26-12-14-27(15-13-26)22(24-17-18-6-2-1-3-7-18)25-20-9-4-8-19(16-20)21(28)29;3-2(4,5)1(6)7/h1-4,6-9,16H,5,11-15,17H2,(H,24,25)(H,28,29);(H,6,7).

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

3-[[N-benzyl-C-[4-(2-cyanoethyl)piperazin-1-yl]carbonimidoyl]amino]benzoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 505.50 g/mol, XLogP of 3.52, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[N-benzyl-C-[4-(2-cyanoethyl)piperazin-1-yl]carbonimidoyl]amino]benzoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 146060240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).