2-(dimethylamino)-N-[3-[[[ethylamino-[(3-oxo-3-pyrrolidin-1-ylpropyl)amino]methylidene]amino]methyl]phenyl]acetamide;hydroiodide

C21H35IN6O2 — CID 111366258

About 2-(dimethylamino)-N-[3-[[[ethylamino-[(3-oxo-3-pyrrolidin-1-ylpropyl)amino]methylidene]amino]methyl]phenyl]acetamide;hydroiodide

2-(dimethylamino)-N-[3-[[[ethylamino-[(3-oxo-3-pyrrolidin-1-ylpropyl)amino]methylidene]amino]methyl]phenyl]acetamide;hydroiodide (PubChem CID 111366258) has the molecular formula C21H35IN6O2 and a molecular weight of 530.46 g/mol. Its IUPAC name is 2-(dimethylamino)-N-[3-[[[ethylamino-[(3-oxo-3-pyrrolidin-1-ylpropyl)amino]methylidene]amino]methyl]phenyl]acetamide;hydroiodide.

Molecular Properties

• Compound Name: 2-(dimethylamino)-N-[3-[[[ethylamino-[(3-oxo-3-pyrrolidin-1-ylpropyl)amino]methylidene]amino]methyl]phenyl]acetamide;hydroiodide
• PubChem CID: 111366258
• Molecular Formula: C21H35IN6O2
• Molecular Weight: 530.46 g/mol
• Exact Mass: 530.19
• IUPAC Name: 2-(dimethylamino)-N-[3-[[[ethylamino-[(3-oxo-3-pyrrolidin-1-ylpropyl)amino]methylidene]amino]methyl]phenyl]acetamide;hydroiodide
• SMILES: CCN/C(=N\Cc1cccc(NC(=O)CN(C)C)c1)NCCC(=O)N1CCCC1.I
• InChI: InChI=1S/C21H34N6O2.HI/c1-4-22-21(23-11-10-20(29)27-12-5-6-13-27)24-15-17-8-7-9-18(14-17)25-19(28)16-26(2)3;/h7-9,14H,4-6,10-13,15-16H2,1-3H3,(H,25,28)(H2,22,23,24);1H
• InChIKey: LUJJQYWOTKIDGV-UHFFFAOYSA-N
• XLogP: 1.87
• TPSA: 89.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.46
LogP ≤ 5	1.87
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 2-(dimethylamino)-N-[3-[[[ethylamino-[(3-oxo-3-pyrrolidin-1-ylpropyl)amino]methylidene]amino]methyl]phenyl]acetamide;hydroiodide?

The IUPAC name of 2-(dimethylamino)-N-[3-[[[ethylamino-[(3-oxo-3-pyrrolidin-1-ylpropyl)amino]methylidene]amino]methyl]phenyl]acetamide;hydroiodide (CID 111366258) is 2-(dimethylamino)-N-[3-[[[ethylamino-[(3-oxo-3-pyrrolidin-1-ylpropyl)amino]methylidene]amino]methyl]phenyl]acetamide;hydroiodide.

What is the SMILES notation for 2-(dimethylamino)-N-[3-[[[ethylamino-[(3-oxo-3-pyrrolidin-1-ylpropyl)amino]methylidene]amino]methyl]phenyl]acetamide;hydroiodide?

The canonical SMILES for 2-(dimethylamino)-N-[3-[[[ethylamino-[(3-oxo-3-pyrrolidin-1-ylpropyl)amino]methylidene]amino]methyl]phenyl]acetamide;hydroiodide is CCN/C(=N\Cc1cccc(NC(=O)CN(C)C)c1)NCCC(=O)N1CCCC1.I.

What is the InChIKey of 2-(dimethylamino)-N-[3-[[[ethylamino-[(3-oxo-3-pyrrolidin-1-ylpropyl)amino]methylidene]amino]methyl]phenyl]acetamide;hydroiodide?

The InChIKey is LUJJQYWOTKIDGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N6O2.HI/c1-4-22-21(23-11-10-20(29)27-12-5-6-13-27)24-15-17-8-7-9-18(14-17)25-19(28)16-26(2)3;/h7-9,14H,4-6,10-13,15-16H2,1-3H3,(H,25,28)(H2,22,23,24);1H.

What are the key properties of 2-(dimethylamino)-N-[3-[[[ethylamino-[(3-oxo-3-pyrrolidin-1-ylpropyl)amino]methylidene]amino]methyl]phenyl]acetamide;hydroiodide?

2-(dimethylamino)-N-[3-[[[ethylamino-[(3-oxo-3-pyrrolidin-1-ylpropyl)amino]methylidene]amino]methyl]phenyl]acetamide;hydroiodide has a molecular weight of 530.46 g/mol, XLogP of 1.87, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(dimethylamino)-N-[3-[[[ethylamino-[(3-oxo-3-pyrrolidin-1-ylpropyl)amino]methylidene]amino]methyl]phenyl]acetamide;hydroiodide is sourced from PubChem (CID 111366258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).