2-[[[(1-benzyl-5-methylpyrrolidin-3-yl)amino]-(oxan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide

C23H38IN5O2 — CID 110046662

About 2-[[[(1-benzyl-5-methylpyrrolidin-3-yl)amino]-(oxan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide

2-[[[(1-benzyl-5-methylpyrrolidin-3-yl)amino]-(oxan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide (PubChem CID 110046662) has the molecular formula C23H38IN5O2 and a molecular weight of 543.49 g/mol. Its IUPAC name is 2-[[[(1-benzyl-5-methylpyrrolidin-3-yl)amino]-(oxan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide.

Molecular Properties

• Compound Name: 2-[[[(1-benzyl-5-methylpyrrolidin-3-yl)amino]-(oxan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
• PubChem CID: 110046662
• Molecular Formula: C23H38IN5O2
• Molecular Weight: 543.49 g/mol
• Exact Mass: 543.21
• IUPAC Name: 2-[[[(1-benzyl-5-methylpyrrolidin-3-yl)amino]-(oxan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
• SMILES: CC1CC(N/C(=N/CC(=O)N(C)C)NCC2CCCCO2)CN1Cc1ccccc1.I
• InChI: InChI=1S/C23H37N5O2.HI/c1-18-13-20(17-28(18)16-19-9-5-4-6-10-19)26-23(25-15-22(29)27(2)3)24-14-21-11-7-8-12-30-21;/h4-6,9-10,18,20-21H,7-8,11-17H2,1-3H3,(H2,24,25,26);1H
• InChIKey: JXAWZBBJUHRDGH-UHFFFAOYSA-N
• XLogP: 2.46
• TPSA: 69.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.49
LogP ≤ 5	2.46
H-Bond Donors ≤ 5	2
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-[[[(1-benzyl-5-methylpyrrolidin-3-yl)amino]-(oxan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?

The IUPAC name of 2-[[[(1-benzyl-5-methylpyrrolidin-3-yl)amino]-(oxan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide (CID 110046662) is 2-[[[(1-benzyl-5-methylpyrrolidin-3-yl)amino]-(oxan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide.

What is the SMILES notation for 2-[[[(1-benzyl-5-methylpyrrolidin-3-yl)amino]-(oxan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?

The canonical SMILES for 2-[[[(1-benzyl-5-methylpyrrolidin-3-yl)amino]-(oxan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide is CC1CC(N/C(=N/CC(=O)N(C)C)NCC2CCCCO2)CN1Cc1ccccc1.I.

What is the InChIKey of 2-[[[(1-benzyl-5-methylpyrrolidin-3-yl)amino]-(oxan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?

The InChIKey is JXAWZBBJUHRDGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37N5O2.HI/c1-18-13-20(17-28(18)16-19-9-5-4-6-10-19)26-23(25-15-22(29)27(2)3)24-14-21-11-7-8-12-30-21;/h4-6,9-10,18,20-21H,7-8,11-17H2,1-3H3,(H2,24,25,26);1H.

What are the key properties of 2-[[[(1-benzyl-5-methylpyrrolidin-3-yl)amino]-(oxan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?

2-[[[(1-benzyl-5-methylpyrrolidin-3-yl)amino]-(oxan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide has a molecular weight of 543.49 g/mol, XLogP of 2.46, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[[(1-benzyl-5-methylpyrrolidin-3-yl)amino]-(oxan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide is sourced from PubChem (CID 110046662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).