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

C24H41IN6O — CID 110046668

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

2-[[[(1-benzyl-5-methylpyrrolidin-3-yl)amino]-[(1-ethylpyrrolidin-2-yl)methylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide (PubChem CID 110046668) has the molecular formula C24H41IN6O and a molecular weight of 556.54 g/mol. Its IUPAC name is 2-[[[(1-benzyl-5-methylpyrrolidin-3-yl)amino]-[(1-ethylpyrrolidin-2-yl)methylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide.

Molecular Properties

• Compound Name: 2-[[[(1-benzyl-5-methylpyrrolidin-3-yl)amino]-[(1-ethylpyrrolidin-2-yl)methylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
• PubChem CID: 110046668
• Molecular Formula: C24H41IN6O
• Molecular Weight: 556.54 g/mol
• Exact Mass: 556.24
• IUPAC Name: 2-[[[(1-benzyl-5-methylpyrrolidin-3-yl)amino]-[(1-ethylpyrrolidin-2-yl)methylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
• SMILES: CCN1CCCC1CN/C(=N\CC(=O)N(C)C)NC1CC(C)N(Cc2ccccc2)C1.I
• InChI: InChI=1S/C24H40N6O.HI/c1-5-29-13-9-12-22(29)15-25-24(26-16-23(31)28(3)4)27-21-14-19(2)30(18-21)17-20-10-7-6-8-11-20;/h6-8,10-11,19,21-22H,5,9,12-18H2,1-4H3,(H2,25,26,27);1H
• InChIKey: GHOYRNAHNACUNG-UHFFFAOYSA-N
• XLogP: 2.38
• TPSA: 63.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.54
LogP ≤ 5	2.38
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]-[(1-ethylpyrrolidin-2-yl)methylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide?

The IUPAC name of 2-[[[(1-benzyl-5-methylpyrrolidin-3-yl)amino]-[(1-ethylpyrrolidin-2-yl)methylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide (CID 110046668) is 2-[[[(1-benzyl-5-methylpyrrolidin-3-yl)amino]-[(1-ethylpyrrolidin-2-yl)methylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide.

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

The canonical SMILES for 2-[[[(1-benzyl-5-methylpyrrolidin-3-yl)amino]-[(1-ethylpyrrolidin-2-yl)methylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide is CCN1CCCC1CN/C(=N\CC(=O)N(C)C)NC1CC(C)N(Cc2ccccc2)C1.I.

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

The InChIKey is GHOYRNAHNACUNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H40N6O.HI/c1-5-29-13-9-12-22(29)15-25-24(26-16-23(31)28(3)4)27-21-14-19(2)30(18-21)17-20-10-7-6-8-11-20;/h6-8,10-11,19,21-22H,5,9,12-18H2,1-4H3,(H2,25,26,27);1H.

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

2-[[[(1-benzyl-5-methylpyrrolidin-3-yl)amino]-[(1-ethylpyrrolidin-2-yl)methylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide has a molecular weight of 556.54 g/mol, XLogP of 2.38, 8 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]-[(1-ethylpyrrolidin-2-yl)methylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide is sourced from PubChem (CID 110046668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).