N-[4-[[[[[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]amino]-(ethylamino)methylidene]amino]methyl]phenyl]butanamide;hydroiodide

C23H35IN4O3 — CID 111660374

About N-[4-[[[[[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]amino]-(ethylamino)methylidene]amino]methyl]phenyl]butanamide;hydroiodide

N-[4-[[[[[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]amino]-(ethylamino)methylidene]amino]methyl]phenyl]butanamide;hydroiodide (PubChem CID 111660374) has the molecular formula C23H35IN4O3 and a molecular weight of 542.46 g/mol. Its IUPAC name is N-[4-[[[[[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]amino]-(ethylamino)methylidene]amino]methyl]phenyl]butanamide;hydroiodide.

Molecular Properties

• Compound Name: N-[4-[[[[[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]amino]-(ethylamino)methylidene]amino]methyl]phenyl]butanamide;hydroiodide
• PubChem CID: 111660374
• Molecular Formula: C23H35IN4O3
• Molecular Weight: 542.46 g/mol
• Exact Mass: 542.18
• IUPAC Name: N-[4-[[[[[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]amino]-(ethylamino)methylidene]amino]methyl]phenyl]butanamide;hydroiodide
• SMILES: CCCC(=O)Nc1ccc(C/N=C(\NCC)NCC(C)(O)c2cc(C)oc2C)cc1.I
• InChI: InChI=1S/C23H34N4O3.HI/c1-6-8-21(28)27-19-11-9-18(10-12-19)14-25-22(24-7-2)26-15-23(5,29)20-13-16(3)30-17(20)4;/h9-13,29H,6-8,14-15H2,1-5H3,(H,27,28)(H2,24,25,26);1H
• InChIKey: OWZYTMLNJDFMOW-UHFFFAOYSA-N
• XLogP: 4.22
• TPSA: 98.89 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.46
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	4
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-[4-[[[[[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]amino]-(ethylamino)methylidene]amino]methyl]phenyl]butanamide;hydroiodide?

The IUPAC name of N-[4-[[[[[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]amino]-(ethylamino)methylidene]amino]methyl]phenyl]butanamide;hydroiodide (CID 111660374) is N-[4-[[[[[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]amino]-(ethylamino)methylidene]amino]methyl]phenyl]butanamide;hydroiodide.

What is the SMILES notation for N-[4-[[[[[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]amino]-(ethylamino)methylidene]amino]methyl]phenyl]butanamide;hydroiodide?

The canonical SMILES for N-[4-[[[[[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]amino]-(ethylamino)methylidene]amino]methyl]phenyl]butanamide;hydroiodide is CCCC(=O)Nc1ccc(C/N=C(\NCC)NCC(C)(O)c2cc(C)oc2C)cc1.I.

What is the InChIKey of N-[4-[[[[[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]amino]-(ethylamino)methylidene]amino]methyl]phenyl]butanamide;hydroiodide?

The InChIKey is OWZYTMLNJDFMOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N4O3.HI/c1-6-8-21(28)27-19-11-9-18(10-12-19)14-25-22(24-7-2)26-15-23(5,29)20-13-16(3)30-17(20)4;/h9-13,29H,6-8,14-15H2,1-5H3,(H,27,28)(H2,24,25,26);1H.

What are the key properties of N-[4-[[[[[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]amino]-(ethylamino)methylidene]amino]methyl]phenyl]butanamide;hydroiodide?

N-[4-[[[[[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]amino]-(ethylamino)methylidene]amino]methyl]phenyl]butanamide;hydroiodide has a molecular weight of 542.46 g/mol, XLogP of 4.22, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[[[[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]amino]-(ethylamino)methylidene]amino]methyl]phenyl]butanamide;hydroiodide is sourced from PubChem (CID 111660374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).