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

C22H36IN5O — CID 110046652

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

2-[[[(1-benzyl-5-methylpyrrolidin-3-yl)amino]-(cyclopentylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide (PubChem CID 110046652) has the molecular formula C22H36IN5O and a molecular weight of 513.47 g/mol. Its IUPAC name is 2-[[[(1-benzyl-5-methylpyrrolidin-3-yl)amino]-(cyclopentylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide.

Molecular Properties

• Compound Name: 2-[[[(1-benzyl-5-methylpyrrolidin-3-yl)amino]-(cyclopentylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
• PubChem CID: 110046652
• Molecular Formula: C22H36IN5O
• Molecular Weight: 513.47 g/mol
• Exact Mass: 513.20
• IUPAC Name: 2-[[[(1-benzyl-5-methylpyrrolidin-3-yl)amino]-(cyclopentylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
• SMILES: CC1CC(N/C(=N/CC(=O)N(C)C)NC2CCCC2)CN1Cc1ccccc1.I
• InChI: InChI=1S/C22H35N5O.HI/c1-17-13-20(16-27(17)15-18-9-5-4-6-10-18)25-22(23-14-21(28)26(2)3)24-19-11-7-8-12-19;/h4-6,9-10,17,19-20H,7-8,11-16H2,1-3H3,(H2,23,24,25);1H
• InChIKey: XEZOVQWUPQHJQL-UHFFFAOYSA-N
• XLogP: 2.83
• TPSA: 59.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.47
LogP ≤ 5	2.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

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]-(cyclopentylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?

The IUPAC name of 2-[[[(1-benzyl-5-methylpyrrolidin-3-yl)amino]-(cyclopentylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide (CID 110046652) is 2-[[[(1-benzyl-5-methylpyrrolidin-3-yl)amino]-(cyclopentylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide.

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

The canonical SMILES for 2-[[[(1-benzyl-5-methylpyrrolidin-3-yl)amino]-(cyclopentylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide is CC1CC(N/C(=N/CC(=O)N(C)C)NC2CCCC2)CN1Cc1ccccc1.I.

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

The InChIKey is XEZOVQWUPQHJQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35N5O.HI/c1-17-13-20(16-27(17)15-18-9-5-4-6-10-18)25-22(23-14-21(28)26(2)3)24-19-11-7-8-12-19;/h4-6,9-10,17,19-20H,7-8,11-16H2,1-3H3,(H2,23,24,25);1H.

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

2-[[[(1-benzyl-5-methylpyrrolidin-3-yl)amino]-(cyclopentylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide has a molecular weight of 513.47 g/mol, XLogP of 2.83, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[[(1-benzyl-5-methylpyrrolidin-3-yl)amino]-(cyclopentylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide is sourced from PubChem (CID 110046652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).