N-[3-[[[ethylamino-[2-(4-fluorophenoxy)propylamino]methylidene]amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide

C24H32FIN4O3 — CID 111677853

About N-[3-[[[ethylamino-[2-(4-fluorophenoxy)propylamino]methylidene]amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide

N-[3-[[[ethylamino-[2-(4-fluorophenoxy)propylamino]methylidene]amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide (PubChem CID 111677853) has the molecular formula C24H32FIN4O3 and a molecular weight of 570.45 g/mol. Its IUPAC name is N-[3-[[[ethylamino-[2-(4-fluorophenoxy)propylamino]methylidene]amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide.

Molecular Properties

• Compound Name: N-[3-[[[ethylamino-[2-(4-fluorophenoxy)propylamino]methylidene]amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide
• PubChem CID: 111677853
• Molecular Formula: C24H32FIN4O3
• Molecular Weight: 570.45 g/mol
• Exact Mass: 570.15
• IUPAC Name: N-[3-[[[ethylamino-[2-(4-fluorophenoxy)propylamino]methylidene]amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide
• SMILES: CCN/C(=N\Cc1cccc(NC(=O)C2CCCO2)c1)NCC(C)Oc1ccc(F)cc1.I
• InChI: InChI=1S/C24H31FN4O3.HI/c1-3-26-24(27-15-17(2)32-21-11-9-19(25)10-12-21)28-16-18-6-4-7-20(14-18)29-23(30)22-8-5-13-31-22;/h4,6-7,9-12,14,17,22H,3,5,8,13,15-16H2,1-2H3,(H,29,30)(H2,26,27,28);1H
• InChIKey: ZQFGCKHYHUJQMA-UHFFFAOYSA-N
• XLogP: 4.08
• TPSA: 83.98 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	570.45
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	3
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 N-[3-[[[ethylamino-[2-(4-fluorophenoxy)propylamino]methylidene]amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide?

The IUPAC name of N-[3-[[[ethylamino-[2-(4-fluorophenoxy)propylamino]methylidene]amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide (CID 111677853) is N-[3-[[[ethylamino-[2-(4-fluorophenoxy)propylamino]methylidene]amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide.

What is the SMILES notation for N-[3-[[[ethylamino-[2-(4-fluorophenoxy)propylamino]methylidene]amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide?

The canonical SMILES for N-[3-[[[ethylamino-[2-(4-fluorophenoxy)propylamino]methylidene]amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide is CCN/C(=N\Cc1cccc(NC(=O)C2CCCO2)c1)NCC(C)Oc1ccc(F)cc1.I.

What is the InChIKey of N-[3-[[[ethylamino-[2-(4-fluorophenoxy)propylamino]methylidene]amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide?

The InChIKey is ZQFGCKHYHUJQMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31FN4O3.HI/c1-3-26-24(27-15-17(2)32-21-11-9-19(25)10-12-21)28-16-18-6-4-7-20(14-18)29-23(30)22-8-5-13-31-22;/h4,6-7,9-12,14,17,22H,3,5,8,13,15-16H2,1-2H3,(H,29,30)(H2,26,27,28);1H.

What are the key properties of N-[3-[[[ethylamino-[2-(4-fluorophenoxy)propylamino]methylidene]amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide?

N-[3-[[[ethylamino-[2-(4-fluorophenoxy)propylamino]methylidene]amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide has a molecular weight of 570.45 g/mol, XLogP of 4.08, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[[ethylamino-[2-(4-fluorophenoxy)propylamino]methylidene]amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide is sourced from PubChem (CID 111677853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).