N-[5-[[[ethylamino-[(2-hydroxy-2-thiophen-2-ylpropyl)amino]methylidene]amino]methyl]-2-methoxyphenyl]acetamide;hydroiodide

C20H29IN4O3S — CID 109420161

About N-[5-[[[ethylamino-[(2-hydroxy-2-thiophen-2-ylpropyl)amino]methylidene]amino]methyl]-2-methoxyphenyl]acetamide;hydroiodide

N-[5-[[[ethylamino-[(2-hydroxy-2-thiophen-2-ylpropyl)amino]methylidene]amino]methyl]-2-methoxyphenyl]acetamide;hydroiodide (PubChem CID 109420161) has the molecular formula C20H29IN4O3S and a molecular weight of 532.45 g/mol. Its IUPAC name is N-[5-[[[ethylamino-[(2-hydroxy-2-thiophen-2-ylpropyl)amino]methylidene]amino]methyl]-2-methoxyphenyl]acetamide;hydroiodide.

Molecular Properties

• Compound Name: N-[5-[[[ethylamino-[(2-hydroxy-2-thiophen-2-ylpropyl)amino]methylidene]amino]methyl]-2-methoxyphenyl]acetamide;hydroiodide
• PubChem CID: 109420161
• Molecular Formula: C20H29IN4O3S
• Molecular Weight: 532.45 g/mol
• Exact Mass: 532.10
• IUPAC Name: N-[5-[[[ethylamino-[(2-hydroxy-2-thiophen-2-ylpropyl)amino]methylidene]amino]methyl]-2-methoxyphenyl]acetamide;hydroiodide
• SMILES: CCN/C(=N\Cc1ccc(OC)c(NC(C)=O)c1)NCC(C)(O)c1cccs1.I
• InChI: InChI=1S/C20H28N4O3S.HI/c1-5-21-19(23-13-20(3,26)18-7-6-10-28-18)22-12-15-8-9-17(27-4)16(11-15)24-14(2)25;/h6-11,26H,5,12-13H2,1-4H3,(H,24,25)(H2,21,22,23);1H
• InChIKey: WXHSCLPFPBGAIS-UHFFFAOYSA-N
• XLogP: 3.30
• TPSA: 94.98 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.45
LogP ≤ 5	3.30
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

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-[5-[[[ethylamino-[(2-hydroxy-2-thiophen-2-ylpropyl)amino]methylidene]amino]methyl]-2-methoxyphenyl]acetamide;hydroiodide?

The IUPAC name of N-[5-[[[ethylamino-[(2-hydroxy-2-thiophen-2-ylpropyl)amino]methylidene]amino]methyl]-2-methoxyphenyl]acetamide;hydroiodide (CID 109420161) is N-[5-[[[ethylamino-[(2-hydroxy-2-thiophen-2-ylpropyl)amino]methylidene]amino]methyl]-2-methoxyphenyl]acetamide;hydroiodide.

What is the SMILES notation for N-[5-[[[ethylamino-[(2-hydroxy-2-thiophen-2-ylpropyl)amino]methylidene]amino]methyl]-2-methoxyphenyl]acetamide;hydroiodide?

The canonical SMILES for N-[5-[[[ethylamino-[(2-hydroxy-2-thiophen-2-ylpropyl)amino]methylidene]amino]methyl]-2-methoxyphenyl]acetamide;hydroiodide is CCN/C(=N\Cc1ccc(OC)c(NC(C)=O)c1)NCC(C)(O)c1cccs1.I.

What is the InChIKey of N-[5-[[[ethylamino-[(2-hydroxy-2-thiophen-2-ylpropyl)amino]methylidene]amino]methyl]-2-methoxyphenyl]acetamide;hydroiodide?

The InChIKey is WXHSCLPFPBGAIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O3S.HI/c1-5-21-19(23-13-20(3,26)18-7-6-10-28-18)22-12-15-8-9-17(27-4)16(11-15)24-14(2)25;/h6-11,26H,5,12-13H2,1-4H3,(H,24,25)(H2,21,22,23);1H.

What are the key properties of N-[5-[[[ethylamino-[(2-hydroxy-2-thiophen-2-ylpropyl)amino]methylidene]amino]methyl]-2-methoxyphenyl]acetamide;hydroiodide?

N-[5-[[[ethylamino-[(2-hydroxy-2-thiophen-2-ylpropyl)amino]methylidene]amino]methyl]-2-methoxyphenyl]acetamide;hydroiodide has a molecular weight of 532.45 g/mol, XLogP of 3.30, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[[[ethylamino-[(2-hydroxy-2-thiophen-2-ylpropyl)amino]methylidene]amino]methyl]-2-methoxyphenyl]acetamide;hydroiodide is sourced from PubChem (CID 109420161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).