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

C21H40F3IN6O — CID 110033926

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

2-[[[(1-ethylpyrrolidin-2-yl)methylamino]-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide (PubChem CID 110033926) has the molecular formula C21H40F3IN6O and a molecular weight of 576.49 g/mol. Its IUPAC name is 2-[[[(1-ethylpyrrolidin-2-yl)methylamino]-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide.

Molecular Properties

• Compound Name: 2-[[[(1-ethylpyrrolidin-2-yl)methylamino]-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
• PubChem CID: 110033926
• Molecular Formula: C21H40F3IN6O
• Molecular Weight: 576.49 g/mol
• Exact Mass: 576.23
• IUPAC Name: 2-[[[(1-ethylpyrrolidin-2-yl)methylamino]-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
• SMILES: CCN1CCCC1CN/C(=N\CC(=O)N(C)C)NCCC1CCN(CC(F)(F)F)CC1.I
• InChI: InChI=1S/C21H39F3N6O.HI/c1-4-30-11-5-6-18(30)14-26-20(27-15-19(31)28(2)3)25-10-7-17-8-12-29(13-9-17)16-21(22,23)24;/h17-18H,4-16H2,1-3H3,(H2,25,26,27);1H
• InChIKey: GGANAYASTHRMGB-UHFFFAOYSA-N
• XLogP: 2.38
• TPSA: 63.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	576.49
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-ethylpyrrolidin-2-yl)methylamino]-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide?

The IUPAC name of 2-[[[(1-ethylpyrrolidin-2-yl)methylamino]-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide (CID 110033926) is 2-[[[(1-ethylpyrrolidin-2-yl)methylamino]-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide.

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

The canonical SMILES for 2-[[[(1-ethylpyrrolidin-2-yl)methylamino]-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide is CCN1CCCC1CN/C(=N\CC(=O)N(C)C)NCCC1CCN(CC(F)(F)F)CC1.I.

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

The InChIKey is GGANAYASTHRMGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H39F3N6O.HI/c1-4-30-11-5-6-18(30)14-26-20(27-15-19(31)28(2)3)25-10-7-17-8-12-29(13-9-17)16-21(22,23)24;/h17-18H,4-16H2,1-3H3,(H2,25,26,27);1H.

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

2-[[[(1-ethylpyrrolidin-2-yl)methylamino]-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide has a molecular weight of 576.49 g/mol, XLogP of 2.38, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[[(1-ethylpyrrolidin-2-yl)methylamino]-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide is sourced from PubChem (CID 110033926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).