3-[[ethylamino-[(5-oxo-1-phenylpyrrolidin-3-yl)amino]methylidene]amino]-N-(6-methyl-2-pyridinyl)propanamide;hydroiodide

C22H29IN6O2 — CID 111912751

About 3-[[ethylamino-[(5-oxo-1-phenylpyrrolidin-3-yl)amino]methylidene]amino]-N-(6-methyl-2-pyridinyl)propanamide;hydroiodide

3-[[ethylamino-[(5-oxo-1-phenylpyrrolidin-3-yl)amino]methylidene]amino]-N-(6-methyl-2-pyridinyl)propanamide;hydroiodide (PubChem CID 111912751) has the molecular formula C22H29IN6O2 and a molecular weight of 536.42 g/mol. Its IUPAC name is 3-[[ethylamino-[(5-oxo-1-phenylpyrrolidin-3-yl)amino]methylidene]amino]-N-(6-methyl-2-pyridinyl)propanamide;hydroiodide.

Molecular Properties

• Compound Name: 3-[[ethylamino-[(5-oxo-1-phenylpyrrolidin-3-yl)amino]methylidene]amino]-N-(6-methyl-2-pyridinyl)propanamide;hydroiodide
• PubChem CID: 111912751
• Molecular Formula: C22H29IN6O2
• Molecular Weight: 536.42 g/mol
• Exact Mass: 536.14
• IUPAC Name: 3-[[ethylamino-[(5-oxo-1-phenylpyrrolidin-3-yl)amino]methylidene]amino]-N-(6-methyl-2-pyridinyl)propanamide;hydroiodide
• SMILES: CCN/C(=N\CCC(=O)Nc1cccc(C)n1)NC1CC(=O)N(c2ccccc2)C1.I
• InChI: InChI=1S/C22H28N6O2.HI/c1-3-23-22(24-13-12-20(29)27-19-11-7-8-16(2)25-19)26-17-14-21(30)28(15-17)18-9-5-4-6-10-18;/h4-11,17H,3,12-15H2,1-2H3,(H2,23,24,26)(H,25,27,29);1H
• InChIKey: AUXZUFQHDROCSS-UHFFFAOYSA-N
• XLogP: 2.70
• TPSA: 98.72 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.42
LogP ≤ 5	2.70
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 3-[[ethylamino-[(5-oxo-1-phenylpyrrolidin-3-yl)amino]methylidene]amino]-N-(6-methyl-2-pyridinyl)propanamide;hydroiodide?

The IUPAC name of 3-[[ethylamino-[(5-oxo-1-phenylpyrrolidin-3-yl)amino]methylidene]amino]-N-(6-methyl-2-pyridinyl)propanamide;hydroiodide (CID 111912751) is 3-[[ethylamino-[(5-oxo-1-phenylpyrrolidin-3-yl)amino]methylidene]amino]-N-(6-methyl-2-pyridinyl)propanamide;hydroiodide.

What is the SMILES notation for 3-[[ethylamino-[(5-oxo-1-phenylpyrrolidin-3-yl)amino]methylidene]amino]-N-(6-methyl-2-pyridinyl)propanamide;hydroiodide?

The canonical SMILES for 3-[[ethylamino-[(5-oxo-1-phenylpyrrolidin-3-yl)amino]methylidene]amino]-N-(6-methyl-2-pyridinyl)propanamide;hydroiodide is CCN/C(=N\CCC(=O)Nc1cccc(C)n1)NC1CC(=O)N(c2ccccc2)C1.I.

What is the InChIKey of 3-[[ethylamino-[(5-oxo-1-phenylpyrrolidin-3-yl)amino]methylidene]amino]-N-(6-methyl-2-pyridinyl)propanamide;hydroiodide?

The InChIKey is AUXZUFQHDROCSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N6O2.HI/c1-3-23-22(24-13-12-20(29)27-19-11-7-8-16(2)25-19)26-17-14-21(30)28(15-17)18-9-5-4-6-10-18;/h4-11,17H,3,12-15H2,1-2H3,(H2,23,24,26)(H,25,27,29);1H.

What are the key properties of 3-[[ethylamino-[(5-oxo-1-phenylpyrrolidin-3-yl)amino]methylidene]amino]-N-(6-methyl-2-pyridinyl)propanamide;hydroiodide?

3-[[ethylamino-[(5-oxo-1-phenylpyrrolidin-3-yl)amino]methylidene]amino]-N-(6-methyl-2-pyridinyl)propanamide;hydroiodide has a molecular weight of 536.42 g/mol, XLogP of 2.70, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[ethylamino-[(5-oxo-1-phenylpyrrolidin-3-yl)amino]methylidene]amino]-N-(6-methyl-2-pyridinyl)propanamide;hydroiodide is sourced from PubChem (CID 111912751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).