2-[[[[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]-N-(4-fluorophenyl)acetamide;hydroiodide

C23H31FIN5O3 — CID 111924814

About 2-[[[[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]-N-(4-fluorophenyl)acetamide;hydroiodide

2-[[[[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]-N-(4-fluorophenyl)acetamide;hydroiodide (PubChem CID 111924814) has the molecular formula C23H31FIN5O3 and a molecular weight of 571.44 g/mol. Its IUPAC name is 2-[[[[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]-N-(4-fluorophenyl)acetamide;hydroiodide.

Molecular Properties

• Compound Name: 2-[[[[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]-N-(4-fluorophenyl)acetamide;hydroiodide
• PubChem CID: 111924814
• Molecular Formula: C23H31FIN5O3
• Molecular Weight: 571.44 g/mol
• Exact Mass: 571.15
• IUPAC Name: 2-[[[[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]-N-(4-fluorophenyl)acetamide;hydroiodide
• SMILES: CCN/C(=N\CC(=O)Nc1ccc(F)cc1)NC1CCN(c2cc(OC)cc(OC)c2)C1.I
• InChI: InChI=1S/C23H30FN5O3.HI/c1-4-25-23(26-14-22(30)27-17-7-5-16(24)6-8-17)28-18-9-10-29(15-18)19-11-20(31-2)13-21(12-19)32-3;/h5-8,11-13,18H,4,9-10,14-15H2,1-3H3,(H,27,30)(H2,25,26,28);1H
• InChIKey: DXIQLCKJWGQKBU-UHFFFAOYSA-N
• XLogP: 3.23
• TPSA: 87.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.44
LogP ≤ 5	3.23
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[[[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]-N-(4-fluorophenyl)acetamide;hydroiodide?

The IUPAC name of 2-[[[[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]-N-(4-fluorophenyl)acetamide;hydroiodide (CID 111924814) is 2-[[[[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]-N-(4-fluorophenyl)acetamide;hydroiodide.

What is the SMILES notation for 2-[[[[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]-N-(4-fluorophenyl)acetamide;hydroiodide?

The canonical SMILES for 2-[[[[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]-N-(4-fluorophenyl)acetamide;hydroiodide is CCN/C(=N\CC(=O)Nc1ccc(F)cc1)NC1CCN(c2cc(OC)cc(OC)c2)C1.I.

What is the InChIKey of 2-[[[[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]-N-(4-fluorophenyl)acetamide;hydroiodide?

The InChIKey is DXIQLCKJWGQKBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30FN5O3.HI/c1-4-25-23(26-14-22(30)27-17-7-5-16(24)6-8-17)28-18-9-10-29(15-18)19-11-20(31-2)13-21(12-19)32-3;/h5-8,11-13,18H,4,9-10,14-15H2,1-3H3,(H,27,30)(H2,25,26,28);1H.

What are the key properties of 2-[[[[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]-N-(4-fluorophenyl)acetamide;hydroiodide?

2-[[[[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]-N-(4-fluorophenyl)acetamide;hydroiodide has a molecular weight of 571.44 g/mol, XLogP of 3.23, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[[[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]-N-(4-fluorophenyl)acetamide;hydroiodide is sourced from PubChem (CID 111924814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).