1-ethyl-2-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide

C23H29F3IN5O — CID 111295616

About 1-ethyl-2-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide

1-ethyl-2-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide (PubChem CID 111295616) has the molecular formula C23H29F3IN5O and a molecular weight of 575.42 g/mol. Its IUPAC name is 1-ethyl-2-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-2-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide
• PubChem CID: 111295616
• Molecular Formula: C23H29F3IN5O
• Molecular Weight: 575.42 g/mol
• Exact Mass: 575.14
• IUPAC Name: 1-ethyl-2-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1ccc(N2CCNC(=O)C2)cc1)NCCc1ccc(C(F)(F)F)cc1.I
• InChI: InChI=1S/C23H28F3N5O.HI/c1-2-27-22(29-12-11-17-3-7-19(8-4-17)23(24,25)26)30-15-18-5-9-20(10-6-18)31-14-13-28-21(32)16-31;/h3-10H,2,11-16H2,1H3,(H,28,32)(H2,27,29,30);1H
• InChIKey: PZWGCPOVKXIVMC-UHFFFAOYSA-N
• XLogP: 3.56
• TPSA: 68.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	575.42
LogP ≤ 5	3.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', '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 1-ethyl-2-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide?

The IUPAC name of 1-ethyl-2-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide (CID 111295616) is 1-ethyl-2-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide.

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

The canonical SMILES for 1-ethyl-2-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccc(N2CCNC(=O)C2)cc1)NCCc1ccc(C(F)(F)F)cc1.I.

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

The InChIKey is PZWGCPOVKXIVMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28F3N5O.HI/c1-2-27-22(29-12-11-17-3-7-19(8-4-17)23(24,25)26)30-15-18-5-9-20(10-6-18)31-14-13-28-21(32)16-31;/h3-10H,2,11-16H2,1H3,(H,28,32)(H2,27,29,30);1H.

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

1-ethyl-2-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide has a molecular weight of 575.42 g/mol, XLogP of 3.56, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-2-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111295616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).