2-[3-[[[[[5-chloro-2-(difluoromethoxy)phenyl]methylamino]-(ethylamino)methylidene]amino]methyl]phenoxy]acetamide;hydroiodide

C20H24ClF2IN4O3 — CID 111990086

About 2-[3-[[[[[5-chloro-2-(difluoromethoxy)phenyl]methylamino]-(ethylamino)methylidene]amino]methyl]phenoxy]acetamide;hydroiodide

2-[3-[[[[[5-chloro-2-(difluoromethoxy)phenyl]methylamino]-(ethylamino)methylidene]amino]methyl]phenoxy]acetamide;hydroiodide (PubChem CID 111990086) has the molecular formula C20H24ClF2IN4O3 and a molecular weight of 568.79 g/mol. Its IUPAC name is 2-[3-[[[[[5-chloro-2-(difluoromethoxy)phenyl]methylamino]-(ethylamino)methylidene]amino]methyl]phenoxy]acetamide;hydroiodide.

Molecular Properties

• Compound Name: 2-[3-[[[[[5-chloro-2-(difluoromethoxy)phenyl]methylamino]-(ethylamino)methylidene]amino]methyl]phenoxy]acetamide;hydroiodide
• PubChem CID: 111990086
• Molecular Formula: C20H24ClF2IN4O3
• Molecular Weight: 568.79 g/mol
• Exact Mass: 568.05
• IUPAC Name: 2-[3-[[[[[5-chloro-2-(difluoromethoxy)phenyl]methylamino]-(ethylamino)methylidene]amino]methyl]phenoxy]acetamide;hydroiodide
• SMILES: CCN/C(=N\Cc1cccc(OCC(N)=O)c1)NCc1cc(Cl)ccc1OC(F)F.I
• InChI: InChI=1S/C20H23ClF2N4O3.HI/c1-2-25-20(26-10-13-4-3-5-16(8-13)29-12-18(24)28)27-11-14-9-15(21)6-7-17(14)30-19(22)23;/h3-9,19H,2,10-12H2,1H3,(H2,24,28)(H2,25,26,27);1H
• InChIKey: NCMVJTCOJYYUFQ-UHFFFAOYSA-N
• XLogP: 3.68
• TPSA: 97.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.79
LogP ≤ 5	3.68
H-Bond Donors ≤ 5	3
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-[3-[[[[[5-chloro-2-(difluoromethoxy)phenyl]methylamino]-(ethylamino)methylidene]amino]methyl]phenoxy]acetamide;hydroiodide?

The IUPAC name of 2-[3-[[[[[5-chloro-2-(difluoromethoxy)phenyl]methylamino]-(ethylamino)methylidene]amino]methyl]phenoxy]acetamide;hydroiodide (CID 111990086) is 2-[3-[[[[[5-chloro-2-(difluoromethoxy)phenyl]methylamino]-(ethylamino)methylidene]amino]methyl]phenoxy]acetamide;hydroiodide.

What is the SMILES notation for 2-[3-[[[[[5-chloro-2-(difluoromethoxy)phenyl]methylamino]-(ethylamino)methylidene]amino]methyl]phenoxy]acetamide;hydroiodide?

The canonical SMILES for 2-[3-[[[[[5-chloro-2-(difluoromethoxy)phenyl]methylamino]-(ethylamino)methylidene]amino]methyl]phenoxy]acetamide;hydroiodide is CCN/C(=N\Cc1cccc(OCC(N)=O)c1)NCc1cc(Cl)ccc1OC(F)F.I.

What is the InChIKey of 2-[3-[[[[[5-chloro-2-(difluoromethoxy)phenyl]methylamino]-(ethylamino)methylidene]amino]methyl]phenoxy]acetamide;hydroiodide?

The InChIKey is NCMVJTCOJYYUFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClF2N4O3.HI/c1-2-25-20(26-10-13-4-3-5-16(8-13)29-12-18(24)28)27-11-14-9-15(21)6-7-17(14)30-19(22)23;/h3-9,19H,2,10-12H2,1H3,(H2,24,28)(H2,25,26,27);1H.

What are the key properties of 2-[3-[[[[[5-chloro-2-(difluoromethoxy)phenyl]methylamino]-(ethylamino)methylidene]amino]methyl]phenoxy]acetamide;hydroiodide?

2-[3-[[[[[5-chloro-2-(difluoromethoxy)phenyl]methylamino]-(ethylamino)methylidene]amino]methyl]phenoxy]acetamide;hydroiodide has a molecular weight of 568.79 g/mol, XLogP of 3.68, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[[[[[5-chloro-2-(difluoromethoxy)phenyl]methylamino]-(ethylamino)methylidene]amino]methyl]phenoxy]acetamide;hydroiodide is sourced from PubChem (CID 111990086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).