N-[3-[[[ethylamino-[[2-hydroxy-2-(5-methylfuran-2-yl)propyl]amino]methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide;hydroiodide

C23H34IN5O3 — CID 111664476

About N-[3-[[[ethylamino-[[2-hydroxy-2-(5-methylfuran-2-yl)propyl]amino]methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide;hydroiodide

N-[3-[[[ethylamino-[[2-hydroxy-2-(5-methylfuran-2-yl)propyl]amino]methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide;hydroiodide (PubChem CID 111664476) has the molecular formula C23H34IN5O3 and a molecular weight of 555.46 g/mol. Its IUPAC name is N-[3-[[[ethylamino-[[2-hydroxy-2-(5-methylfuran-2-yl)propyl]amino]methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide;hydroiodide.

Molecular Properties

• Compound Name: N-[3-[[[ethylamino-[[2-hydroxy-2-(5-methylfuran-2-yl)propyl]amino]methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide;hydroiodide
• PubChem CID: 111664476
• Molecular Formula: C23H34IN5O3
• Molecular Weight: 555.46 g/mol
• Exact Mass: 555.17
• IUPAC Name: N-[3-[[[ethylamino-[[2-hydroxy-2-(5-methylfuran-2-yl)propyl]amino]methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide;hydroiodide
• SMILES: CCN/C(=N\Cc1cccc(NC(=O)N2CCCC2)c1)NCC(C)(O)c1ccc(C)o1.I
• InChI: InChI=1S/C23H33N5O3.HI/c1-4-24-21(26-16-23(3,30)20-11-10-17(2)31-20)25-15-18-8-7-9-19(14-18)27-22(29)28-12-5-6-13-28;/h7-11,14,30H,4-6,12-13,15-16H2,1-3H3,(H,27,29)(H2,24,25,26);1H
• InChIKey: VFIJRZRNRBLGBZ-UHFFFAOYSA-N
• XLogP: 3.80
• TPSA: 102.13 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.46
LogP ≤ 5	3.80
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-[3-[[[ethylamino-[[2-hydroxy-2-(5-methylfuran-2-yl)propyl]amino]methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide;hydroiodide?

The IUPAC name of N-[3-[[[ethylamino-[[2-hydroxy-2-(5-methylfuran-2-yl)propyl]amino]methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide;hydroiodide (CID 111664476) is N-[3-[[[ethylamino-[[2-hydroxy-2-(5-methylfuran-2-yl)propyl]amino]methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide;hydroiodide.

What is the SMILES notation for N-[3-[[[ethylamino-[[2-hydroxy-2-(5-methylfuran-2-yl)propyl]amino]methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide;hydroiodide?

The canonical SMILES for N-[3-[[[ethylamino-[[2-hydroxy-2-(5-methylfuran-2-yl)propyl]amino]methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide;hydroiodide is CCN/C(=N\Cc1cccc(NC(=O)N2CCCC2)c1)NCC(C)(O)c1ccc(C)o1.I.

What is the InChIKey of N-[3-[[[ethylamino-[[2-hydroxy-2-(5-methylfuran-2-yl)propyl]amino]methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide;hydroiodide?

The InChIKey is VFIJRZRNRBLGBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N5O3.HI/c1-4-24-21(26-16-23(3,30)20-11-10-17(2)31-20)25-15-18-8-7-9-19(14-18)27-22(29)28-12-5-6-13-28;/h7-11,14,30H,4-6,12-13,15-16H2,1-3H3,(H,27,29)(H2,24,25,26);1H.

What are the key properties of N-[3-[[[ethylamino-[[2-hydroxy-2-(5-methylfuran-2-yl)propyl]amino]methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide;hydroiodide?

N-[3-[[[ethylamino-[[2-hydroxy-2-(5-methylfuran-2-yl)propyl]amino]methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide;hydroiodide has a molecular weight of 555.46 g/mol, XLogP of 3.80, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[[ethylamino-[[2-hydroxy-2-(5-methylfuran-2-yl)propyl]amino]methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide;hydroiodide is sourced from PubChem (CID 111664476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).