2-[[[4-(2,3-dimethylphenyl)piperazin-1-yl]-[2-(furan-2-yl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide

C23H34IN5O2 — CID 110053439

About 2-[[[4-(2,3-dimethylphenyl)piperazin-1-yl]-[2-(furan-2-yl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide

2-[[[4-(2,3-dimethylphenyl)piperazin-1-yl]-[2-(furan-2-yl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide (PubChem CID 110053439) has the molecular formula C23H34IN5O2 and a molecular weight of 539.46 g/mol. Its IUPAC name is 2-[[[4-(2,3-dimethylphenyl)piperazin-1-yl]-[2-(furan-2-yl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide.

Molecular Properties

• Compound Name: 2-[[[4-(2,3-dimethylphenyl)piperazin-1-yl]-[2-(furan-2-yl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
• PubChem CID: 110053439
• Molecular Formula: C23H34IN5O2
• Molecular Weight: 539.46 g/mol
• Exact Mass: 539.18
• IUPAC Name: 2-[[[4-(2,3-dimethylphenyl)piperazin-1-yl]-[2-(furan-2-yl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
• SMILES: Cc1cccc(N2CCN(/C(=N/CC(=O)N(C)C)NCCc3ccco3)CC2)c1C.I
• InChI: InChI=1S/C23H33N5O2.HI/c1-18-7-5-9-21(19(18)2)27-12-14-28(15-13-27)23(25-17-22(29)26(3)4)24-11-10-20-8-6-16-30-20;/h5-9,16H,10-15,17H2,1-4H3,(H,24,25);1H
• InChIKey: VGLDYQALLUEAEF-UHFFFAOYSA-N
• XLogP: 2.91
• TPSA: 64.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.46
LogP ≤ 5	2.91
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-(2,3-dimethylphenyl)piperazin-1-yl]-[2-(furan-2-yl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide?

The IUPAC name of 2-[[[4-(2,3-dimethylphenyl)piperazin-1-yl]-[2-(furan-2-yl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide (CID 110053439) is 2-[[[4-(2,3-dimethylphenyl)piperazin-1-yl]-[2-(furan-2-yl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide.

What is the SMILES notation for 2-[[[4-(2,3-dimethylphenyl)piperazin-1-yl]-[2-(furan-2-yl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide?

The canonical SMILES for 2-[[[4-(2,3-dimethylphenyl)piperazin-1-yl]-[2-(furan-2-yl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide is Cc1cccc(N2CCN(/C(=N/CC(=O)N(C)C)NCCc3ccco3)CC2)c1C.I.

What is the InChIKey of 2-[[[4-(2,3-dimethylphenyl)piperazin-1-yl]-[2-(furan-2-yl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide?

The InChIKey is VGLDYQALLUEAEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N5O2.HI/c1-18-7-5-9-21(19(18)2)27-12-14-28(15-13-27)23(25-17-22(29)26(3)4)24-11-10-20-8-6-16-30-20;/h5-9,16H,10-15,17H2,1-4H3,(H,24,25);1H.

What are the key properties of 2-[[[4-(2,3-dimethylphenyl)piperazin-1-yl]-[2-(furan-2-yl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide?

2-[[[4-(2,3-dimethylphenyl)piperazin-1-yl]-[2-(furan-2-yl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide has a molecular weight of 539.46 g/mol, XLogP of 2.91, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[[4-(2,3-dimethylphenyl)piperazin-1-yl]-[2-(furan-2-yl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide is sourced from PubChem (CID 110053439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).