2-[3-[[[ethylamino-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methylamino]methylidene]amino]methyl]phenoxy]acetamide;hydroiodide

C23H33IN4O3 — CID 111989198

About 2-[3-[[[ethylamino-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methylamino]methylidene]amino]methyl]phenoxy]acetamide;hydroiodide

2-[3-[[[ethylamino-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methylamino]methylidene]amino]methyl]phenoxy]acetamide;hydroiodide (PubChem CID 111989198) has the molecular formula C23H33IN4O3 and a molecular weight of 540.45 g/mol. Its IUPAC name is 2-[3-[[[ethylamino-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methylamino]methylidene]amino]methyl]phenoxy]acetamide;hydroiodide.

Molecular Properties

• Compound Name: 2-[3-[[[ethylamino-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methylamino]methylidene]amino]methyl]phenoxy]acetamide;hydroiodide
• PubChem CID: 111989198
• Molecular Formula: C23H33IN4O3
• Molecular Weight: 540.45 g/mol
• Exact Mass: 540.16
• IUPAC Name: 2-[3-[[[ethylamino-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methylamino]methylidene]amino]methyl]phenoxy]acetamide;hydroiodide
• SMILES: CCN/C(=N\Cc1cccc(OCC(N)=O)c1)NCc1ccccc1OC(C)(C)C.I
• InChI: InChI=1S/C23H32N4O3.HI/c1-5-25-22(26-14-17-9-8-11-19(13-17)29-16-21(24)28)27-15-18-10-6-7-12-20(18)30-23(2,3)4;/h6-13H,5,14-16H2,1-4H3,(H2,24,28)(H2,25,26,27);1H
• InChIKey: YPTHHPCHFPVYPZ-UHFFFAOYSA-N
• XLogP: 3.60
• TPSA: 97.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.45
LogP ≤ 5	3.60
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 2-[3-[[[ethylamino-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methylamino]methylidene]amino]methyl]phenoxy]acetamide;hydroiodide?

The IUPAC name of 2-[3-[[[ethylamino-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methylamino]methylidene]amino]methyl]phenoxy]acetamide;hydroiodide (CID 111989198) is 2-[3-[[[ethylamino-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methylamino]methylidene]amino]methyl]phenoxy]acetamide;hydroiodide.

What is the SMILES notation for 2-[3-[[[ethylamino-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methylamino]methylidene]amino]methyl]phenoxy]acetamide;hydroiodide?

The canonical SMILES for 2-[3-[[[ethylamino-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methylamino]methylidene]amino]methyl]phenoxy]acetamide;hydroiodide is CCN/C(=N\Cc1cccc(OCC(N)=O)c1)NCc1ccccc1OC(C)(C)C.I.

What is the InChIKey of 2-[3-[[[ethylamino-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methylamino]methylidene]amino]methyl]phenoxy]acetamide;hydroiodide?

The InChIKey is YPTHHPCHFPVYPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N4O3.HI/c1-5-25-22(26-14-17-9-8-11-19(13-17)29-16-21(24)28)27-15-18-10-6-7-12-20(18)30-23(2,3)4;/h6-13H,5,14-16H2,1-4H3,(H2,24,28)(H2,25,26,27);1H.

What are the key properties of 2-[3-[[[ethylamino-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methylamino]methylidene]amino]methyl]phenoxy]acetamide;hydroiodide?

2-[3-[[[ethylamino-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methylamino]methylidene]amino]methyl]phenoxy]acetamide;hydroiodide has a molecular weight of 540.45 g/mol, XLogP of 3.60, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[[[ethylamino-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methylamino]methylidene]amino]methyl]phenoxy]acetamide;hydroiodide is sourced from PubChem (CID 111989198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).