1-[3-[[ethylamino-[4-(2-fluorophenyl)piperazin-1-yl]methylidene]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide;hydroiodide

C23H38FIN6O — CID 111148576

About 1-[3-[[ethylamino-[4-(2-fluorophenyl)piperazin-1-yl]methylidene]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide;hydroiodide

1-[3-[[ethylamino-[4-(2-fluorophenyl)piperazin-1-yl]methylidene]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide;hydroiodide (PubChem CID 111148576) has the molecular formula C23H38FIN6O and a molecular weight of 560.50 g/mol. Its IUPAC name is 1-[3-[[ethylamino-[4-(2-fluorophenyl)piperazin-1-yl]methylidene]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide;hydroiodide.

Molecular Properties

• Compound Name: 1-[3-[[ethylamino-[4-(2-fluorophenyl)piperazin-1-yl]methylidene]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide;hydroiodide
• PubChem CID: 111148576
• Molecular Formula: C23H38FIN6O
• Molecular Weight: 560.50 g/mol
• Exact Mass: 560.21
• IUPAC Name: 1-[3-[[ethylamino-[4-(2-fluorophenyl)piperazin-1-yl]methylidene]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide;hydroiodide
• SMILES: CCN/C(=N\CCCN1CCCC1C(=O)N(C)C)N1CCN(c2ccccc2F)CC1.I
• InChI: InChI=1S/C23H37FN6O.HI/c1-4-25-23(26-12-8-14-28-13-7-11-21(28)22(31)27(2)3)30-17-15-29(16-18-30)20-10-6-5-9-19(20)24;/h5-6,9-10,21H,4,7-8,11-18H2,1-3H3,(H,25,26);1H
• InChIKey: AVUFSKRQCIXZFE-UHFFFAOYSA-N
• XLogP: 2.47
• TPSA: 54.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.50
LogP ≤ 5	2.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[ethylamino-[4-(2-fluorophenyl)piperazin-1-yl]methylidene]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide;hydroiodide?

The IUPAC name of 1-[3-[[ethylamino-[4-(2-fluorophenyl)piperazin-1-yl]methylidene]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide;hydroiodide (CID 111148576) is 1-[3-[[ethylamino-[4-(2-fluorophenyl)piperazin-1-yl]methylidene]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide;hydroiodide.

What is the SMILES notation for 1-[3-[[ethylamino-[4-(2-fluorophenyl)piperazin-1-yl]methylidene]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide;hydroiodide?

The canonical SMILES for 1-[3-[[ethylamino-[4-(2-fluorophenyl)piperazin-1-yl]methylidene]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide;hydroiodide is CCN/C(=N\CCCN1CCCC1C(=O)N(C)C)N1CCN(c2ccccc2F)CC1.I.

What is the InChIKey of 1-[3-[[ethylamino-[4-(2-fluorophenyl)piperazin-1-yl]methylidene]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide;hydroiodide?

The InChIKey is AVUFSKRQCIXZFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37FN6O.HI/c1-4-25-23(26-12-8-14-28-13-7-11-21(28)22(31)27(2)3)30-17-15-29(16-18-30)20-10-6-5-9-19(20)24;/h5-6,9-10,21H,4,7-8,11-18H2,1-3H3,(H,25,26);1H.

What are the key properties of 1-[3-[[ethylamino-[4-(2-fluorophenyl)piperazin-1-yl]methylidene]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide;hydroiodide?

1-[3-[[ethylamino-[4-(2-fluorophenyl)piperazin-1-yl]methylidene]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide;hydroiodide has a molecular weight of 560.50 g/mol, XLogP of 2.47, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[[ethylamino-[4-(2-fluorophenyl)piperazin-1-yl]methylidene]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide;hydroiodide is sourced from PubChem (CID 111148576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).