2-[[2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]guanidine;hydroiodide

C23H30F2IN5O2 — CID 111864893

About 2-[[2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]guanidine;hydroiodide

2-[[2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]guanidine;hydroiodide (PubChem CID 111864893) has the molecular formula C23H30F2IN5O2 and a molecular weight of 573.43 g/mol. Its IUPAC name is 2-[[2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-[[2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]guanidine;hydroiodide
• PubChem CID: 111864893
• Molecular Formula: C23H30F2IN5O2
• Molecular Weight: 573.43 g/mol
• Exact Mass: 573.14
• IUPAC Name: 2-[[2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1ccccc1OC(F)F)NCC(=O)N1CCN(c2ccccc2)CC1.I
• InChI: InChI=1S/C23H29F2N5O2.HI/c1-2-26-23(27-16-18-8-6-7-11-20(18)32-22(24)25)28-17-21(31)30-14-12-29(13-15-30)19-9-4-3-5-10-19;/h3-11,22H,2,12-17H2,1H3,(H2,26,27,28);1H
• InChIKey: CDTPYEKMIOAADP-UHFFFAOYSA-N
• XLogP: 3.31
• TPSA: 69.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.43
LogP ≤ 5	3.31
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-[[2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]guanidine;hydroiodide?

The IUPAC name of 2-[[2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]guanidine;hydroiodide (CID 111864893) is 2-[[2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]guanidine;hydroiodide.

What is the SMILES notation for 2-[[2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]guanidine;hydroiodide?

The canonical SMILES for 2-[[2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccccc1OC(F)F)NCC(=O)N1CCN(c2ccccc2)CC1.I.

What is the InChIKey of 2-[[2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]guanidine;hydroiodide?

The InChIKey is CDTPYEKMIOAADP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29F2N5O2.HI/c1-2-26-23(27-16-18-8-6-7-11-20(18)32-22(24)25)28-17-21(31)30-14-12-29(13-15-30)19-9-4-3-5-10-19;/h3-11,22H,2,12-17H2,1H3,(H2,26,27,28);1H.

What are the key properties of 2-[[2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]guanidine;hydroiodide?

2-[[2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]guanidine;hydroiodide has a molecular weight of 573.43 g/mol, XLogP of 3.31, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111864893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).