2-[[[[1-(2,6-difluorophenyl)pyrrolidin-3-yl]amino]-(oxolan-3-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide

C20H30F2IN5O2 — CID 110045308

About 2-[[[[1-(2,6-difluorophenyl)pyrrolidin-3-yl]amino]-(oxolan-3-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide

2-[[[[1-(2,6-difluorophenyl)pyrrolidin-3-yl]amino]-(oxolan-3-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide (PubChem CID 110045308) has the molecular formula C20H30F2IN5O2 and a molecular weight of 537.39 g/mol. Its IUPAC name is 2-[[[[1-(2,6-difluorophenyl)pyrrolidin-3-yl]amino]-(oxolan-3-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide.

Molecular Properties

• Compound Name: 2-[[[[1-(2,6-difluorophenyl)pyrrolidin-3-yl]amino]-(oxolan-3-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
• PubChem CID: 110045308
• Molecular Formula: C20H30F2IN5O2
• Molecular Weight: 537.39 g/mol
• Exact Mass: 537.14
• IUPAC Name: 2-[[[[1-(2,6-difluorophenyl)pyrrolidin-3-yl]amino]-(oxolan-3-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
• SMILES: CN(C)C(=O)C/N=C(\NCC1CCOC1)NC1CCN(c2c(F)cccc2F)C1.I
• InChI: InChI=1S/C20H29F2N5O2.HI/c1-26(2)18(28)11-24-20(23-10-14-7-9-29-13-14)25-15-6-8-27(12-15)19-16(21)4-3-5-17(19)22;/h3-5,14-15H,6-13H2,1-2H3,(H2,23,24,25);1H
• InChIKey: VMSOZACZDKJQHY-UHFFFAOYSA-N
• XLogP: 1.82
• TPSA: 69.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.39
LogP ≤ 5	1.82
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-(2,6-difluorophenyl)pyrrolidin-3-yl]amino]-(oxolan-3-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?

The IUPAC name of 2-[[[[1-(2,6-difluorophenyl)pyrrolidin-3-yl]amino]-(oxolan-3-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide (CID 110045308) is 2-[[[[1-(2,6-difluorophenyl)pyrrolidin-3-yl]amino]-(oxolan-3-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide.

What is the SMILES notation for 2-[[[[1-(2,6-difluorophenyl)pyrrolidin-3-yl]amino]-(oxolan-3-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?

The canonical SMILES for 2-[[[[1-(2,6-difluorophenyl)pyrrolidin-3-yl]amino]-(oxolan-3-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide is CN(C)C(=O)C/N=C(\NCC1CCOC1)NC1CCN(c2c(F)cccc2F)C1.I.

What is the InChIKey of 2-[[[[1-(2,6-difluorophenyl)pyrrolidin-3-yl]amino]-(oxolan-3-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?

The InChIKey is VMSOZACZDKJQHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29F2N5O2.HI/c1-26(2)18(28)11-24-20(23-10-14-7-9-29-13-14)25-15-6-8-27(12-15)19-16(21)4-3-5-17(19)22;/h3-5,14-15H,6-13H2,1-2H3,(H2,23,24,25);1H.

What are the key properties of 2-[[[[1-(2,6-difluorophenyl)pyrrolidin-3-yl]amino]-(oxolan-3-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?

2-[[[[1-(2,6-difluorophenyl)pyrrolidin-3-yl]amino]-(oxolan-3-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide has a molecular weight of 537.39 g/mol, XLogP of 1.82, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[[[1-(2,6-difluorophenyl)pyrrolidin-3-yl]amino]-(oxolan-3-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide is sourced from PubChem (CID 110045308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).