N-[4-[[[ethylamino-[(2-hydroxy-2-thiophen-2-ylpropyl)amino]methylidene]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide

C22H27IN4O3S — CID 109419439

About N-[4-[[[ethylamino-[(2-hydroxy-2-thiophen-2-ylpropyl)amino]methylidene]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide

N-[4-[[[ethylamino-[(2-hydroxy-2-thiophen-2-ylpropyl)amino]methylidene]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide (PubChem CID 109419439) has the molecular formula C22H27IN4O3S and a molecular weight of 554.45 g/mol. Its IUPAC name is N-[4-[[[ethylamino-[(2-hydroxy-2-thiophen-2-ylpropyl)amino]methylidene]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide.

Molecular Properties

• Compound Name: N-[4-[[[ethylamino-[(2-hydroxy-2-thiophen-2-ylpropyl)amino]methylidene]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide
• PubChem CID: 109419439
• Molecular Formula: C22H27IN4O3S
• Molecular Weight: 554.45 g/mol
• Exact Mass: 554.08
• IUPAC Name: N-[4-[[[ethylamino-[(2-hydroxy-2-thiophen-2-ylpropyl)amino]methylidene]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide
• SMILES: CCN/C(=N\Cc1ccc(NC(=O)c2ccco2)cc1)NCC(C)(O)c1cccs1.I
• InChI: InChI=1S/C22H26N4O3S.HI/c1-3-23-21(25-15-22(2,28)19-7-5-13-30-19)24-14-16-8-10-17(11-9-16)26-20(27)18-6-4-12-29-18;/h4-13,28H,3,14-15H2,1-2H3,(H,26,27)(H2,23,24,25);1H
• InChIKey: UEJYDDXGDHIUSC-UHFFFAOYSA-N
• XLogP: 4.17
• TPSA: 98.89 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.45
LogP ≤ 5	4.17
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-[4-[[[ethylamino-[(2-hydroxy-2-thiophen-2-ylpropyl)amino]methylidene]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide?

The IUPAC name of N-[4-[[[ethylamino-[(2-hydroxy-2-thiophen-2-ylpropyl)amino]methylidene]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide (CID 109419439) is N-[4-[[[ethylamino-[(2-hydroxy-2-thiophen-2-ylpropyl)amino]methylidene]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide.

What is the SMILES notation for N-[4-[[[ethylamino-[(2-hydroxy-2-thiophen-2-ylpropyl)amino]methylidene]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide?

The canonical SMILES for N-[4-[[[ethylamino-[(2-hydroxy-2-thiophen-2-ylpropyl)amino]methylidene]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide is CCN/C(=N\Cc1ccc(NC(=O)c2ccco2)cc1)NCC(C)(O)c1cccs1.I.

What is the InChIKey of N-[4-[[[ethylamino-[(2-hydroxy-2-thiophen-2-ylpropyl)amino]methylidene]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide?

The InChIKey is UEJYDDXGDHIUSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O3S.HI/c1-3-23-21(25-15-22(2,28)19-7-5-13-30-19)24-14-16-8-10-17(11-9-16)26-20(27)18-6-4-12-29-18;/h4-13,28H,3,14-15H2,1-2H3,(H,26,27)(H2,23,24,25);1H.

What are the key properties of N-[4-[[[ethylamino-[(2-hydroxy-2-thiophen-2-ylpropyl)amino]methylidene]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide?

N-[4-[[[ethylamino-[(2-hydroxy-2-thiophen-2-ylpropyl)amino]methylidene]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide has a molecular weight of 554.45 g/mol, XLogP of 4.17, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[[ethylamino-[(2-hydroxy-2-thiophen-2-ylpropyl)amino]methylidene]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide is sourced from PubChem (CID 109419439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).