2-[[[[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]amino]-(thiophen-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide

C20H27ClFIN4OS — CID 111569298

About 2-[[[[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]amino]-(thiophen-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide

2-[[[[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]amino]-(thiophen-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide (PubChem CID 111569298) has the molecular formula C20H27ClFIN4OS and a molecular weight of 552.89 g/mol. Its IUPAC name is 2-[[[[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]amino]-(thiophen-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide.

Molecular Properties

• Compound Name: 2-[[[[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]amino]-(thiophen-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
• PubChem CID: 111569298
• Molecular Formula: C20H27ClFIN4OS
• Molecular Weight: 552.89 g/mol
• Exact Mass: 552.06
• IUPAC Name: 2-[[[[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]amino]-(thiophen-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
• SMILES: CN(C)C(=O)C/N=C(\NCc1cccs1)NCC(C)(C)c1ccc(F)cc1Cl.I
• InChI: InChI=1S/C20H26ClFN4OS.HI/c1-20(2,16-8-7-14(22)10-17(16)21)13-25-19(24-12-18(27)26(3)4)23-11-15-6-5-9-28-15;/h5-10H,11-13H2,1-4H3,(H2,23,24,25);1H
• InChIKey: YLZDGFIWFGJRKW-UHFFFAOYSA-N
• XLogP: 4.26
• TPSA: 56.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.89
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

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-[[[[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]amino]-(thiophen-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?

The IUPAC name of 2-[[[[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]amino]-(thiophen-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide (CID 111569298) is 2-[[[[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]amino]-(thiophen-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide.

What is the SMILES notation for 2-[[[[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]amino]-(thiophen-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?

The canonical SMILES for 2-[[[[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]amino]-(thiophen-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide is CN(C)C(=O)C/N=C(\NCc1cccs1)NCC(C)(C)c1ccc(F)cc1Cl.I.

What is the InChIKey of 2-[[[[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]amino]-(thiophen-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?

The InChIKey is YLZDGFIWFGJRKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26ClFN4OS.HI/c1-20(2,16-8-7-14(22)10-17(16)21)13-25-19(24-12-18(27)26(3)4)23-11-15-6-5-9-28-15;/h5-10H,11-13H2,1-4H3,(H2,23,24,25);1H.

What are the key properties of 2-[[[[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]amino]-(thiophen-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?

2-[[[[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]amino]-(thiophen-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide has a molecular weight of 552.89 g/mol, XLogP of 4.26, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[[[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]amino]-(thiophen-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide is sourced from PubChem (CID 111569298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).