2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-(cyclohexylmethyl)-3-phenylpropanamide;2,2,2-trifluoroacetic acid

C29H37F3N4O6 — CID 175064484

About 2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-(cyclohexylmethyl)-3-phenylpropanamide;2,2,2-trifluoroacetic acid

2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-(cyclohexylmethyl)-3-phenylpropanamide;2,2,2-trifluoroacetic acid (PubChem CID 175064484) has the molecular formula C29H37F3N4O6 and a molecular weight of 594.63 g/mol. Its IUPAC name is 2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-(cyclohexylmethyl)-3-phenylpropanamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-(cyclohexylmethyl)-3-phenylpropanamide;2,2,2-trifluoroacetic acid
• PubChem CID: 175064484
• Molecular Formula: C29H37F3N4O6
• Molecular Weight: 594.63 g/mol
• Exact Mass: 594.27
• IUPAC Name: 2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-(cyclohexylmethyl)-3-phenylpropanamide;2,2,2-trifluoroacetic acid
• SMILES: COc1ccc(CC(=O)N/C(N)=N/C(Cc2ccccc2)C(=O)NCC2CCCCC2)cc1OC.O=C(O)C(F)(F)F
• InChI: InChI=1S/C27H36N4O4.C2HF3O2/c1-34-23-14-13-21(16-24(23)35-2)17-25(32)31-27(28)30-22(15-19-9-5-3-6-10-19)26(33)29-18-20-11-7-4-8-12-20;3-2(4,5)1(6)7/h3,5-6,9-10,13-14,16,20,22H,4,7-8,11-12,15,17-18H2,1-2H3,(H,29,33)(H3,28,30,31,32);(H,6,7)
• InChIKey: VZMPMTDEDKPLLO-UHFFFAOYSA-N
• XLogP: 3.62
• TPSA: 152.34 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	594.63
LogP ≤ 5	3.62
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

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 2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-(cyclohexylmethyl)-3-phenylpropanamide;2,2,2-trifluoroacetic acid?

The IUPAC name of 2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-(cyclohexylmethyl)-3-phenylpropanamide;2,2,2-trifluoroacetic acid (CID 175064484) is 2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-(cyclohexylmethyl)-3-phenylpropanamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-(cyclohexylmethyl)-3-phenylpropanamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for 2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-(cyclohexylmethyl)-3-phenylpropanamide;2,2,2-trifluoroacetic acid is COc1ccc(CC(=O)N/C(N)=N/C(Cc2ccccc2)C(=O)NCC2CCCCC2)cc1OC.O=C(O)C(F)(F)F.

What is the InChIKey of 2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-(cyclohexylmethyl)-3-phenylpropanamide;2,2,2-trifluoroacetic acid?

The InChIKey is VZMPMTDEDKPLLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N4O4.C2HF3O2/c1-34-23-14-13-21(16-24(23)35-2)17-25(32)31-27(28)30-22(15-19-9-5-3-6-10-19)26(33)29-18-20-11-7-4-8-12-20;3-2(4,5)1(6)7/h3,5-6,9-10,13-14,16,20,22H,4,7-8,11-12,15,17-18H2,1-2H3,(H,29,33)(H3,28,30,31,32);(H,6,7).

What are the key properties of 2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-(cyclohexylmethyl)-3-phenylpropanamide;2,2,2-trifluoroacetic acid?

2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-(cyclohexylmethyl)-3-phenylpropanamide;2,2,2-trifluoroacetic acid has a molecular weight of 594.63 g/mol, XLogP of 3.62, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-(cyclohexylmethyl)-3-phenylpropanamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 175064484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).