3-[2-[[[2-(3,5-difluorophenyl)ethylamino]-(ethylamino)methylidene]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide

C22H29F2IN4O — CID 111669019

About 3-[2-[[[2-(3,5-difluorophenyl)ethylamino]-(ethylamino)methylidene]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide

3-[2-[[[2-(3,5-difluorophenyl)ethylamino]-(ethylamino)methylidene]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide (PubChem CID 111669019) has the molecular formula C22H29F2IN4O and a molecular weight of 530.40 g/mol. Its IUPAC name is 3-[2-[[[2-(3,5-difluorophenyl)ethylamino]-(ethylamino)methylidene]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide.

Molecular Properties

• Compound Name: 3-[2-[[[2-(3,5-difluorophenyl)ethylamino]-(ethylamino)methylidene]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide
• PubChem CID: 111669019
• Molecular Formula: C22H29F2IN4O
• Molecular Weight: 530.40 g/mol
• Exact Mass: 530.14
• IUPAC Name: 3-[2-[[[2-(3,5-difluorophenyl)ethylamino]-(ethylamino)methylidene]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide
• SMILES: CCN/C(=N\CCc1cccc(C(=O)N(C)C)c1)NCCc1cc(F)cc(F)c1.I
• InChI: InChI=1S/C22H28F2N4O.HI/c1-4-25-22(27-11-9-17-13-19(23)15-20(24)14-17)26-10-8-16-6-5-7-18(12-16)21(29)28(2)3;/h5-7,12-15H,4,8-11H2,1-3H3,(H2,25,26,27);1H
• InChIKey: CUZQJXSJLAXZRK-UHFFFAOYSA-N
• XLogP: 3.62
• TPSA: 56.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.40
LogP ≤ 5	3.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

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 3-[2-[[[2-(3,5-difluorophenyl)ethylamino]-(ethylamino)methylidene]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide?

The IUPAC name of 3-[2-[[[2-(3,5-difluorophenyl)ethylamino]-(ethylamino)methylidene]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide (CID 111669019) is 3-[2-[[[2-(3,5-difluorophenyl)ethylamino]-(ethylamino)methylidene]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide.

What is the SMILES notation for 3-[2-[[[2-(3,5-difluorophenyl)ethylamino]-(ethylamino)methylidene]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide?

The canonical SMILES for 3-[2-[[[2-(3,5-difluorophenyl)ethylamino]-(ethylamino)methylidene]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide is CCN/C(=N\CCc1cccc(C(=O)N(C)C)c1)NCCc1cc(F)cc(F)c1.I.

What is the InChIKey of 3-[2-[[[2-(3,5-difluorophenyl)ethylamino]-(ethylamino)methylidene]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide?

The InChIKey is CUZQJXSJLAXZRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28F2N4O.HI/c1-4-25-22(27-11-9-17-13-19(23)15-20(24)14-17)26-10-8-16-6-5-7-18(12-16)21(29)28(2)3;/h5-7,12-15H,4,8-11H2,1-3H3,(H2,25,26,27);1H.

What are the key properties of 3-[2-[[[2-(3,5-difluorophenyl)ethylamino]-(ethylamino)methylidene]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide?

3-[2-[[[2-(3,5-difluorophenyl)ethylamino]-(ethylamino)methylidene]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide has a molecular weight of 530.40 g/mol, XLogP of 3.62, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[[[2-(3,5-difluorophenyl)ethylamino]-(ethylamino)methylidene]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide is sourced from PubChem (CID 111669019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).