2-[[[[1-(4-chloro-3-fluorophenyl)pyrrolidin-3-yl]amino]-(2-methylprop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide

C19H28ClFIN5O — CID 110049345

About 2-[[[[1-(4-chloro-3-fluorophenyl)pyrrolidin-3-yl]amino]-(2-methylprop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide

2-[[[[1-(4-chloro-3-fluorophenyl)pyrrolidin-3-yl]amino]-(2-methylprop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide (PubChem CID 110049345) has the molecular formula C19H28ClFIN5O and a molecular weight of 523.82 g/mol. Its IUPAC name is 2-[[[[1-(4-chloro-3-fluorophenyl)pyrrolidin-3-yl]amino]-(2-methylprop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide.

Molecular Properties

• Compound Name: 2-[[[[1-(4-chloro-3-fluorophenyl)pyrrolidin-3-yl]amino]-(2-methylprop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
• PubChem CID: 110049345
• Molecular Formula: C19H28ClFIN5O
• Molecular Weight: 523.82 g/mol
• Exact Mass: 523.10
• IUPAC Name: 2-[[[[1-(4-chloro-3-fluorophenyl)pyrrolidin-3-yl]amino]-(2-methylprop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
• SMILES: C=C(C)CN/C(=N\CC(=O)N(C)C)NC1CCN(c2ccc(Cl)c(F)c2)C1.I
• InChI: InChI=1S/C19H27ClFN5O.HI/c1-13(2)10-22-19(23-11-18(27)25(3)4)24-14-7-8-26(12-14)15-5-6-16(20)17(21)9-15;/h5-6,9,14H,1,7-8,10-12H2,2-4H3,(H2,22,23,24);1H
• InChIKey: KIFTVGFFWNTLMJ-UHFFFAOYSA-N
• XLogP: 2.88
• TPSA: 59.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.82
LogP ≤ 5	2.88
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[[[1-(4-chloro-3-fluorophenyl)pyrrolidin-3-yl]amino]-(2-methylprop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?

The IUPAC name of 2-[[[[1-(4-chloro-3-fluorophenyl)pyrrolidin-3-yl]amino]-(2-methylprop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide (CID 110049345) is 2-[[[[1-(4-chloro-3-fluorophenyl)pyrrolidin-3-yl]amino]-(2-methylprop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide.

What is the SMILES notation for 2-[[[[1-(4-chloro-3-fluorophenyl)pyrrolidin-3-yl]amino]-(2-methylprop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?

The canonical SMILES for 2-[[[[1-(4-chloro-3-fluorophenyl)pyrrolidin-3-yl]amino]-(2-methylprop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide is C=C(C)CN/C(=N\CC(=O)N(C)C)NC1CCN(c2ccc(Cl)c(F)c2)C1.I.

What is the InChIKey of 2-[[[[1-(4-chloro-3-fluorophenyl)pyrrolidin-3-yl]amino]-(2-methylprop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?

The InChIKey is KIFTVGFFWNTLMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27ClFN5O.HI/c1-13(2)10-22-19(23-11-18(27)25(3)4)24-14-7-8-26(12-14)15-5-6-16(20)17(21)9-15;/h5-6,9,14H,1,7-8,10-12H2,2-4H3,(H2,22,23,24);1H.

What are the key properties of 2-[[[[1-(4-chloro-3-fluorophenyl)pyrrolidin-3-yl]amino]-(2-methylprop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?

2-[[[[1-(4-chloro-3-fluorophenyl)pyrrolidin-3-yl]amino]-(2-methylprop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide has a molecular weight of 523.82 g/mol, XLogP of 2.88, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[[[1-(4-chloro-3-fluorophenyl)pyrrolidin-3-yl]amino]-(2-methylprop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide is sourced from PubChem (CID 110049345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).