2-[[[[1-(2-chloro-4-fluorophenyl)cyclopropyl]methylamino]-(2-methoxyethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide

C18H27ClFIN4O2 — CID 110034612

About 2-[[[[1-(2-chloro-4-fluorophenyl)cyclopropyl]methylamino]-(2-methoxyethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide

2-[[[[1-(2-chloro-4-fluorophenyl)cyclopropyl]methylamino]-(2-methoxyethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide (PubChem CID 110034612) has the molecular formula C18H27ClFIN4O2 and a molecular weight of 512.80 g/mol. Its IUPAC name is 2-[[[[1-(2-chloro-4-fluorophenyl)cyclopropyl]methylamino]-(2-methoxyethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide.

Molecular Properties

• Compound Name: 2-[[[[1-(2-chloro-4-fluorophenyl)cyclopropyl]methylamino]-(2-methoxyethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
• PubChem CID: 110034612
• Molecular Formula: C18H27ClFIN4O2
• Molecular Weight: 512.80 g/mol
• Exact Mass: 512.09
• IUPAC Name: 2-[[[[1-(2-chloro-4-fluorophenyl)cyclopropyl]methylamino]-(2-methoxyethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
• SMILES: COCCN/C(=N\CC(=O)N(C)C)NCC1(c2ccc(F)cc2Cl)CC1.I
• InChI: InChI=1S/C18H26ClFN4O2.HI/c1-24(2)16(25)11-22-17(21-8-9-26-3)23-12-18(6-7-18)14-5-4-13(20)10-15(14)19;/h4-5,10H,6-9,11-12H2,1-3H3,(H2,21,22,23);1H
• InChIKey: DNXKNAGCALRJKR-UHFFFAOYSA-N
• XLogP: 2.40
• TPSA: 65.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.80
LogP ≤ 5	2.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-chloro-4-fluorophenyl)cyclopropyl]methylamino]-(2-methoxyethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?

The IUPAC name of 2-[[[[1-(2-chloro-4-fluorophenyl)cyclopropyl]methylamino]-(2-methoxyethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide (CID 110034612) is 2-[[[[1-(2-chloro-4-fluorophenyl)cyclopropyl]methylamino]-(2-methoxyethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide.

What is the SMILES notation for 2-[[[[1-(2-chloro-4-fluorophenyl)cyclopropyl]methylamino]-(2-methoxyethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?

The canonical SMILES for 2-[[[[1-(2-chloro-4-fluorophenyl)cyclopropyl]methylamino]-(2-methoxyethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide is COCCN/C(=N\CC(=O)N(C)C)NCC1(c2ccc(F)cc2Cl)CC1.I.

What is the InChIKey of 2-[[[[1-(2-chloro-4-fluorophenyl)cyclopropyl]methylamino]-(2-methoxyethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?

The InChIKey is DNXKNAGCALRJKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26ClFN4O2.HI/c1-24(2)16(25)11-22-17(21-8-9-26-3)23-12-18(6-7-18)14-5-4-13(20)10-15(14)19;/h4-5,10H,6-9,11-12H2,1-3H3,(H2,21,22,23);1H.

What are the key properties of 2-[[[[1-(2-chloro-4-fluorophenyl)cyclopropyl]methylamino]-(2-methoxyethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?

2-[[[[1-(2-chloro-4-fluorophenyl)cyclopropyl]methylamino]-(2-methoxyethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide has a molecular weight of 512.80 g/mol, XLogP of 2.40, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[[[1-(2-chloro-4-fluorophenyl)cyclopropyl]methylamino]-(2-methoxyethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide is sourced from PubChem (CID 110034612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).