1-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-3-ethyl-2-[2-(4-ethylpiperazin-1-yl)propyl]guanidine;hydroiodide

C21H36F2IN5O2 — CID 109495648

About 1-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-3-ethyl-2-[2-(4-ethylpiperazin-1-yl)propyl]guanidine;hydroiodide

1-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-3-ethyl-2-[2-(4-ethylpiperazin-1-yl)propyl]guanidine;hydroiodide (PubChem CID 109495648) has the molecular formula C21H36F2IN5O2 and a molecular weight of 555.45 g/mol. Its IUPAC name is 1-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-3-ethyl-2-[2-(4-ethylpiperazin-1-yl)propyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-3-ethyl-2-[2-(4-ethylpiperazin-1-yl)propyl]guanidine;hydroiodide
• PubChem CID: 109495648
• Molecular Formula: C21H36F2IN5O2
• Molecular Weight: 555.45 g/mol
• Exact Mass: 555.19
• IUPAC Name: 1-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-3-ethyl-2-[2-(4-ethylpiperazin-1-yl)propyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\CC(C)N1CCN(CC)CC1)NCC(O)c1ccc(OC(F)F)cc1.I
• InChI: InChI=1S/C21H35F2N5O2.HI/c1-4-24-21(25-14-16(3)28-12-10-27(5-2)11-13-28)26-15-19(29)17-6-8-18(9-7-17)30-20(22)23;/h6-9,16,19-20,29H,4-5,10-15H2,1-3H3,(H2,24,25,26);1H
• InChIKey: UXYCZXRLYBHQAJ-UHFFFAOYSA-N
• XLogP: 2.52
• TPSA: 72.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.45
LogP ≤ 5	2.52
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

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 1-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-3-ethyl-2-[2-(4-ethylpiperazin-1-yl)propyl]guanidine;hydroiodide?

The IUPAC name of 1-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-3-ethyl-2-[2-(4-ethylpiperazin-1-yl)propyl]guanidine;hydroiodide (CID 109495648) is 1-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-3-ethyl-2-[2-(4-ethylpiperazin-1-yl)propyl]guanidine;hydroiodide.

What is the SMILES notation for 1-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-3-ethyl-2-[2-(4-ethylpiperazin-1-yl)propyl]guanidine;hydroiodide?

The canonical SMILES for 1-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-3-ethyl-2-[2-(4-ethylpiperazin-1-yl)propyl]guanidine;hydroiodide is CCN/C(=N\CC(C)N1CCN(CC)CC1)NCC(O)c1ccc(OC(F)F)cc1.I.

What is the InChIKey of 1-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-3-ethyl-2-[2-(4-ethylpiperazin-1-yl)propyl]guanidine;hydroiodide?

The InChIKey is UXYCZXRLYBHQAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35F2N5O2.HI/c1-4-24-21(25-14-16(3)28-12-10-27(5-2)11-13-28)26-15-19(29)17-6-8-18(9-7-17)30-20(22)23;/h6-9,16,19-20,29H,4-5,10-15H2,1-3H3,(H2,24,25,26);1H.

What are the key properties of 1-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-3-ethyl-2-[2-(4-ethylpiperazin-1-yl)propyl]guanidine;hydroiodide?

1-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-3-ethyl-2-[2-(4-ethylpiperazin-1-yl)propyl]guanidine;hydroiodide has a molecular weight of 555.45 g/mol, XLogP of 2.52, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-3-ethyl-2-[2-(4-ethylpiperazin-1-yl)propyl]guanidine;hydroiodide is sourced from PubChem (CID 109495648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).