N-tert-butyl-2-[[[[2-(4-chlorophenyl)-2-(dimethylamino)ethyl]amino]-(ethylamino)methylidene]amino]acetamide;hydroiodide

C₁₉H₃₃ClIN₅O — CID 111755378

About N-tert-butyl-2-[[[[2-(4-chlorophenyl)-2-(dimethylamino)ethyl]amino]-(ethylamino)methylidene]amino]acetamide;hydroiodide

N-tert-butyl-2-[[[[2-(4-chlorophenyl)-2-(dimethylamino)ethyl]amino]-(ethylamino)methylidene]amino]acetamide;hydroiodide (PubChem CID 111755378) has the molecular formula C₁₉H₃₃ClIN₅O and a molecular weight of 509.86 g/mol. Its IUPAC name is N-tert-butyl-2-[[[[2-(4-chlorophenyl)-2-(dimethylamino)ethyl]amino]-(ethylamino)methylidene]amino]acetamide;hydroiodide.

Molecular Properties

• Compound Name: N-tert-butyl-2-[[[[2-(4-chlorophenyl)-2-(dimethylamino)ethyl]amino]-(ethylamino)methylidene]amino]acetamide;hydroiodide
• PubChem CID: 111755378
• Molecular Formula: C₁₉H₃₃ClIN₅O
• Molecular Weight: 509.86 g/mol
• Exact Mass: 509.14
• IUPAC Name: N-tert-butyl-2-[[[[2-(4-chlorophenyl)-2-(dimethylamino)ethyl]amino]-(ethylamino)methylidene]amino]acetamide;hydroiodide
• SMILES: CCN/C(=N\CC(=O)NC(C)(C)C)NCC(c1ccc(Cl)cc1)N(C)C.I
• InChI: InChI=1S/C19H32ClN5O.HI/c1-7-21-18(23-13-17(26)24-19(2,3)4)22-12-16(25(5)6)14-8-10-15(20)11-9-14;/h8-11,16H,7,12-13H2,1-6H3,(H,24,26)(H2,21,22,23);1H
• InChIKey: XVLQIEWULRYHDW-UHFFFAOYSA-N
• XLogP: 3.03
• TPSA: 68.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.86
LogP ≤ 5	3.03
H-Bond Donors ≤ 5	3
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 N-tert-butyl-2-[[[[2-(4-chlorophenyl)-2-(dimethylamino)ethyl]amino]-(ethylamino)methylidene]amino]acetamide;hydroiodide?

The IUPAC name of N-tert-butyl-2-[[[[2-(4-chlorophenyl)-2-(dimethylamino)ethyl]amino]-(ethylamino)methylidene]amino]acetamide;hydroiodide (CID 111755378) is N-tert-butyl-2-[[[[2-(4-chlorophenyl)-2-(dimethylamino)ethyl]amino]-(ethylamino)methylidene]amino]acetamide;hydroiodide.

What is the SMILES notation for N-tert-butyl-2-[[[[2-(4-chlorophenyl)-2-(dimethylamino)ethyl]amino]-(ethylamino)methylidene]amino]acetamide;hydroiodide?

The canonical SMILES for N-tert-butyl-2-[[[[2-(4-chlorophenyl)-2-(dimethylamino)ethyl]amino]-(ethylamino)methylidene]amino]acetamide;hydroiodide is CCN/C(=N\CC(=O)NC(C)(C)C)NCC(c1ccc(Cl)cc1)N(C)C.I.

What is the InChIKey of N-tert-butyl-2-[[[[2-(4-chlorophenyl)-2-(dimethylamino)ethyl]amino]-(ethylamino)methylidene]amino]acetamide;hydroiodide?

The InChIKey is XVLQIEWULRYHDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32ClN5O.HI/c1-7-21-18(23-13-17(26)24-19(2,3)4)22-12-16(25(5)6)14-8-10-15(20)11-9-14;/h8-11,16H,7,12-13H2,1-6H3,(H,24,26)(H2,21,22,23);1H.

What are the key properties of N-tert-butyl-2-[[[[2-(4-chlorophenyl)-2-(dimethylamino)ethyl]amino]-(ethylamino)methylidene]amino]acetamide;hydroiodide?

N-tert-butyl-2-[[[[2-(4-chlorophenyl)-2-(dimethylamino)ethyl]amino]-(ethylamino)methylidene]amino]acetamide;hydroiodide has a molecular weight of 509.86 g/mol, XLogP of 3.03, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-tert-butyl-2-[[[[2-(4-chlorophenyl)-2-(dimethylamino)ethyl]amino]-(ethylamino)methylidene]amino]acetamide;hydroiodide is sourced from PubChem (CID 111755378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 111755378 — identifiers, structure, computed properties (public domain)

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