2-[[[4-(2-fluorophenyl)piperazin-1-yl]-[2-(furan-2-yl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide

C21H29FIN5O2 — CID 110053311

About 2-[[[4-(2-fluorophenyl)piperazin-1-yl]-[2-(furan-2-yl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide

2-[[[4-(2-fluorophenyl)piperazin-1-yl]-[2-(furan-2-yl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide (PubChem CID 110053311) has the molecular formula C21H29FIN5O2 and a molecular weight of 529.40 g/mol. Its IUPAC name is 2-[[[4-(2-fluorophenyl)piperazin-1-yl]-[2-(furan-2-yl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide.

Molecular Properties

• Compound Name: 2-[[[4-(2-fluorophenyl)piperazin-1-yl]-[2-(furan-2-yl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
• PubChem CID: 110053311
• Molecular Formula: C21H29FIN5O2
• Molecular Weight: 529.40 g/mol
• Exact Mass: 529.14
• IUPAC Name: 2-[[[4-(2-fluorophenyl)piperazin-1-yl]-[2-(furan-2-yl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
• SMILES: CN(C)C(=O)C/N=C(\NCCc1ccco1)N1CCN(c2ccccc2F)CC1.I
• InChI: InChI=1S/C21H28FN5O2.HI/c1-25(2)20(28)16-24-21(23-10-9-17-6-5-15-29-17)27-13-11-26(12-14-27)19-8-4-3-7-18(19)22;/h3-8,15H,9-14,16H2,1-2H3,(H,23,24);1H
• InChIKey: MGJZCDRXMSGKFK-UHFFFAOYSA-N
• XLogP: 2.44
• TPSA: 64.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.40
LogP ≤ 5	2.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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-[[[4-(2-fluorophenyl)piperazin-1-yl]-[2-(furan-2-yl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide?

The IUPAC name of 2-[[[4-(2-fluorophenyl)piperazin-1-yl]-[2-(furan-2-yl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide (CID 110053311) is 2-[[[4-(2-fluorophenyl)piperazin-1-yl]-[2-(furan-2-yl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide.

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

The canonical SMILES for 2-[[[4-(2-fluorophenyl)piperazin-1-yl]-[2-(furan-2-yl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide is CN(C)C(=O)C/N=C(\NCCc1ccco1)N1CCN(c2ccccc2F)CC1.I.

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

The InChIKey is MGJZCDRXMSGKFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28FN5O2.HI/c1-25(2)20(28)16-24-21(23-10-9-17-6-5-15-29-17)27-13-11-26(12-14-27)19-8-4-3-7-18(19)22;/h3-8,15H,9-14,16H2,1-2H3,(H,23,24);1H.

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

2-[[[4-(2-fluorophenyl)piperazin-1-yl]-[2-(furan-2-yl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide has a molecular weight of 529.40 g/mol, XLogP of 2.44, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[[4-(2-fluorophenyl)piperazin-1-yl]-[2-(furan-2-yl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide is sourced from PubChem (CID 110053311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).