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

C28H36F3N5O6 — CID 146060118

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

4-[[C-[4-[2-(3-methoxypropylamino)-2-oxoethyl]piperazin-1-yl]-N-[(4-methylphenyl)methyl]carbonimidoyl]amino]benzoic acid;2,2,2-trifluoroacetic acid (PubChem CID 146060118) has the molecular formula C28H36F3N5O6 and a molecular weight of 595.62 g/mol. Its IUPAC name is 4-[[C-[4-[2-(3-methoxypropylamino)-2-oxoethyl]piperazin-1-yl]-N-[(4-methylphenyl)methyl]carbonimidoyl]amino]benzoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 4-[[C-[4-[2-(3-methoxypropylamino)-2-oxoethyl]piperazin-1-yl]-N-[(4-methylphenyl)methyl]carbonimidoyl]amino]benzoic acid;2,2,2-trifluoroacetic acid
• PubChem CID: 146060118
• Molecular Formula: C28H36F3N5O6
• Molecular Weight: 595.62 g/mol
• Exact Mass: 595.26
• IUPAC Name: 4-[[C-[4-[2-(3-methoxypropylamino)-2-oxoethyl]piperazin-1-yl]-N-[(4-methylphenyl)methyl]carbonimidoyl]amino]benzoic acid;2,2,2-trifluoroacetic acid
• SMILES: COCCCNC(=O)CN1CCN(/C(=N\Cc2ccc(C)cc2)Nc2ccc(C(=O)O)cc2)CC1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C26H35N5O4.C2HF3O2/c1-20-4-6-21(7-5-20)18-28-26(29-23-10-8-22(9-11-23)25(33)34)31-15-13-30(14-16-31)19-24(32)27-12-3-17-35-2;3-2(4,5)1(6)7/h4-11H,3,12-19H2,1-2H3,(H,27,32)(H,28,29)(H,33,34);(H,6,7)
• InChIKey: PSSKSWGGNRWMHK-UHFFFAOYSA-N
• XLogP: 3.06
• TPSA: 143.80 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	595.62
LogP ≤ 5	3.06
H-Bond Donors ≤ 5	4
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 4-[[C-[4-[2-(3-methoxypropylamino)-2-oxoethyl]piperazin-1-yl]-N-[(4-methylphenyl)methyl]carbonimidoyl]amino]benzoic acid;2,2,2-trifluoroacetic acid?

The IUPAC name of 4-[[C-[4-[2-(3-methoxypropylamino)-2-oxoethyl]piperazin-1-yl]-N-[(4-methylphenyl)methyl]carbonimidoyl]amino]benzoic acid;2,2,2-trifluoroacetic acid (CID 146060118) is 4-[[C-[4-[2-(3-methoxypropylamino)-2-oxoethyl]piperazin-1-yl]-N-[(4-methylphenyl)methyl]carbonimidoyl]amino]benzoic acid;2,2,2-trifluoroacetic acid.

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

The canonical SMILES for 4-[[C-[4-[2-(3-methoxypropylamino)-2-oxoethyl]piperazin-1-yl]-N-[(4-methylphenyl)methyl]carbonimidoyl]amino]benzoic acid;2,2,2-trifluoroacetic acid is COCCCNC(=O)CN1CCN(/C(=N\Cc2ccc(C)cc2)Nc2ccc(C(=O)O)cc2)CC1.O=C(O)C(F)(F)F.

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

The InChIKey is PSSKSWGGNRWMHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N5O4.C2HF3O2/c1-20-4-6-21(7-5-20)18-28-26(29-23-10-8-22(9-11-23)25(33)34)31-15-13-30(14-16-31)19-24(32)27-12-3-17-35-2;3-2(4,5)1(6)7/h4-11H,3,12-19H2,1-2H3,(H,27,32)(H,28,29)(H,33,34);(H,6,7).

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

4-[[C-[4-[2-(3-methoxypropylamino)-2-oxoethyl]piperazin-1-yl]-N-[(4-methylphenyl)methyl]carbonimidoyl]amino]benzoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 595.62 g/mol, XLogP of 3.06, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[C-[4-[2-(3-methoxypropylamino)-2-oxoethyl]piperazin-1-yl]-N-[(4-methylphenyl)methyl]carbonimidoyl]amino]benzoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 146060118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).