N-ethyl-2-[3-[[[ethylamino-[1-(3-fluoro-4-methoxyphenyl)ethylamino]methylidene]amino]methyl]phenoxy]acetamide;hydroiodide

C23H32FIN4O3 — CID 111382458

About N-ethyl-2-[3-[[[ethylamino-[1-(3-fluoro-4-methoxyphenyl)ethylamino]methylidene]amino]methyl]phenoxy]acetamide;hydroiodide

N-ethyl-2-[3-[[[ethylamino-[1-(3-fluoro-4-methoxyphenyl)ethylamino]methylidene]amino]methyl]phenoxy]acetamide;hydroiodide (PubChem CID 111382458) has the molecular formula C23H32FIN4O3 and a molecular weight of 558.44 g/mol. Its IUPAC name is N-ethyl-2-[3-[[[ethylamino-[1-(3-fluoro-4-methoxyphenyl)ethylamino]methylidene]amino]methyl]phenoxy]acetamide;hydroiodide.

Molecular Properties

• Compound Name: N-ethyl-2-[3-[[[ethylamino-[1-(3-fluoro-4-methoxyphenyl)ethylamino]methylidene]amino]methyl]phenoxy]acetamide;hydroiodide
• PubChem CID: 111382458
• Molecular Formula: C23H32FIN4O3
• Molecular Weight: 558.44 g/mol
• Exact Mass: 558.15
• IUPAC Name: N-ethyl-2-[3-[[[ethylamino-[1-(3-fluoro-4-methoxyphenyl)ethylamino]methylidene]amino]methyl]phenoxy]acetamide;hydroiodide
• SMILES: CCNC(=O)COc1cccc(C/N=C(\NCC)NC(C)c2ccc(OC)c(F)c2)c1.I
• InChI: InChI=1S/C23H31FN4O3.HI/c1-5-25-22(29)15-31-19-9-7-8-17(12-19)14-27-23(26-6-2)28-16(3)18-10-11-21(30-4)20(24)13-18;/h7-13,16H,5-6,14-15H2,1-4H3,(H,25,29)(H2,26,27,28);1H
• InChIKey: XJBAULXDROLODM-UHFFFAOYSA-N
• XLogP: 3.78
• TPSA: 83.98 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.44
LogP ≤ 5	3.78
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-ethyl-2-[3-[[[ethylamino-[1-(3-fluoro-4-methoxyphenyl)ethylamino]methylidene]amino]methyl]phenoxy]acetamide;hydroiodide?

The IUPAC name of N-ethyl-2-[3-[[[ethylamino-[1-(3-fluoro-4-methoxyphenyl)ethylamino]methylidene]amino]methyl]phenoxy]acetamide;hydroiodide (CID 111382458) is N-ethyl-2-[3-[[[ethylamino-[1-(3-fluoro-4-methoxyphenyl)ethylamino]methylidene]amino]methyl]phenoxy]acetamide;hydroiodide.

What is the SMILES notation for N-ethyl-2-[3-[[[ethylamino-[1-(3-fluoro-4-methoxyphenyl)ethylamino]methylidene]amino]methyl]phenoxy]acetamide;hydroiodide?

The canonical SMILES for N-ethyl-2-[3-[[[ethylamino-[1-(3-fluoro-4-methoxyphenyl)ethylamino]methylidene]amino]methyl]phenoxy]acetamide;hydroiodide is CCNC(=O)COc1cccc(C/N=C(\NCC)NC(C)c2ccc(OC)c(F)c2)c1.I.

What is the InChIKey of N-ethyl-2-[3-[[[ethylamino-[1-(3-fluoro-4-methoxyphenyl)ethylamino]methylidene]amino]methyl]phenoxy]acetamide;hydroiodide?

The InChIKey is XJBAULXDROLODM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31FN4O3.HI/c1-5-25-22(29)15-31-19-9-7-8-17(12-19)14-27-23(26-6-2)28-16(3)18-10-11-21(30-4)20(24)13-18;/h7-13,16H,5-6,14-15H2,1-4H3,(H,25,29)(H2,26,27,28);1H.

What are the key properties of N-ethyl-2-[3-[[[ethylamino-[1-(3-fluoro-4-methoxyphenyl)ethylamino]methylidene]amino]methyl]phenoxy]acetamide;hydroiodide?

N-ethyl-2-[3-[[[ethylamino-[1-(3-fluoro-4-methoxyphenyl)ethylamino]methylidene]amino]methyl]phenoxy]acetamide;hydroiodide has a molecular weight of 558.44 g/mol, XLogP of 3.78, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-ethyl-2-[3-[[[ethylamino-[1-(3-fluoro-4-methoxyphenyl)ethylamino]methylidene]amino]methyl]phenoxy]acetamide;hydroiodide is sourced from PubChem (CID 111382458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).