2-[[[(1-ethylpyrrolidin-2-yl)methylamino]-[[1-(3-methoxypropanoyl)piperidin-4-yl]amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide

C21H41IN6O3 — CID 110048277

About 2-[[[(1-ethylpyrrolidin-2-yl)methylamino]-[[1-(3-methoxypropanoyl)piperidin-4-yl]amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide

2-[[[(1-ethylpyrrolidin-2-yl)methylamino]-[[1-(3-methoxypropanoyl)piperidin-4-yl]amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide (PubChem CID 110048277) has the molecular formula C21H41IN6O3 and a molecular weight of 552.50 g/mol. Its IUPAC name is 2-[[[(1-ethylpyrrolidin-2-yl)methylamino]-[[1-(3-methoxypropanoyl)piperidin-4-yl]amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide.

Molecular Properties

• Compound Name: 2-[[[(1-ethylpyrrolidin-2-yl)methylamino]-[[1-(3-methoxypropanoyl)piperidin-4-yl]amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
• PubChem CID: 110048277
• Molecular Formula: C21H41IN6O3
• Molecular Weight: 552.50 g/mol
• Exact Mass: 552.23
• IUPAC Name: 2-[[[(1-ethylpyrrolidin-2-yl)methylamino]-[[1-(3-methoxypropanoyl)piperidin-4-yl]amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
• SMILES: CCN1CCCC1CN/C(=N\CC(=O)N(C)C)NC1CCN(C(=O)CCOC)CC1.I
• InChI: InChI=1S/C21H40N6O3.HI/c1-5-26-11-6-7-18(26)15-22-21(23-16-20(29)25(2)3)24-17-8-12-27(13-9-17)19(28)10-14-30-4;/h17-18H,5-16H2,1-4H3,(H2,22,23,24);1H
• InChIKey: MPUFBWMHAOWUNN-UHFFFAOYSA-N
• XLogP: 0.74
• TPSA: 89.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.50
LogP ≤ 5	0.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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-ethylpyrrolidin-2-yl)methylamino]-[[1-(3-methoxypropanoyl)piperidin-4-yl]amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide?

The IUPAC name of 2-[[[(1-ethylpyrrolidin-2-yl)methylamino]-[[1-(3-methoxypropanoyl)piperidin-4-yl]amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide (CID 110048277) is 2-[[[(1-ethylpyrrolidin-2-yl)methylamino]-[[1-(3-methoxypropanoyl)piperidin-4-yl]amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide.

What is the SMILES notation for 2-[[[(1-ethylpyrrolidin-2-yl)methylamino]-[[1-(3-methoxypropanoyl)piperidin-4-yl]amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide?

The canonical SMILES for 2-[[[(1-ethylpyrrolidin-2-yl)methylamino]-[[1-(3-methoxypropanoyl)piperidin-4-yl]amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide is CCN1CCCC1CN/C(=N\CC(=O)N(C)C)NC1CCN(C(=O)CCOC)CC1.I.

What is the InChIKey of 2-[[[(1-ethylpyrrolidin-2-yl)methylamino]-[[1-(3-methoxypropanoyl)piperidin-4-yl]amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide?

The InChIKey is MPUFBWMHAOWUNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H40N6O3.HI/c1-5-26-11-6-7-18(26)15-22-21(23-16-20(29)25(2)3)24-17-8-12-27(13-9-17)19(28)10-14-30-4;/h17-18H,5-16H2,1-4H3,(H2,22,23,24);1H.

What are the key properties of 2-[[[(1-ethylpyrrolidin-2-yl)methylamino]-[[1-(3-methoxypropanoyl)piperidin-4-yl]amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide?

2-[[[(1-ethylpyrrolidin-2-yl)methylamino]-[[1-(3-methoxypropanoyl)piperidin-4-yl]amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide has a molecular weight of 552.50 g/mol, XLogP of 0.74, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[[(1-ethylpyrrolidin-2-yl)methylamino]-[[1-(3-methoxypropanoyl)piperidin-4-yl]amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide is sourced from PubChem (CID 110048277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).