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

C23H32IN5O2 — CID 109409898

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

1-ethyl-3-(3-hydroxy-2-phenylpropyl)-2-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 109409898) has the molecular formula C23H32IN5O2 and a molecular weight of 537.45 g/mol. Its IUPAC name is 1-ethyl-3-(3-hydroxy-2-phenylpropyl)-2-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-3-(3-hydroxy-2-phenylpropyl)-2-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine;hydroiodide
• PubChem CID: 109409898
• Molecular Formula: C23H32IN5O2
• Molecular Weight: 537.45 g/mol
• Exact Mass: 537.16
• IUPAC Name: 1-ethyl-3-(3-hydroxy-2-phenylpropyl)-2-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1ccc(N2CCNC(=O)C2)cc1)NCC(CO)c1ccccc1.I
• InChI: InChI=1S/C23H31N5O2.HI/c1-2-24-23(27-15-20(17-29)19-6-4-3-5-7-19)26-14-18-8-10-21(11-9-18)28-13-12-25-22(30)16-28;/h3-11,20,29H,2,12-17H2,1H3,(H,25,30)(H2,24,26,27);1H
• InChIKey: PQPMTVYTXYIUTR-UHFFFAOYSA-N
• XLogP: 2.07
• TPSA: 88.99 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.45
LogP ≤ 5	2.07
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

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-3-(3-hydroxy-2-phenylpropyl)-2-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine;hydroiodide?

The IUPAC name of 1-ethyl-3-(3-hydroxy-2-phenylpropyl)-2-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine;hydroiodide (CID 109409898) is 1-ethyl-3-(3-hydroxy-2-phenylpropyl)-2-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine;hydroiodide.

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

The canonical SMILES for 1-ethyl-3-(3-hydroxy-2-phenylpropyl)-2-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccc(N2CCNC(=O)C2)cc1)NCC(CO)c1ccccc1.I.

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

The InChIKey is PQPMTVYTXYIUTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N5O2.HI/c1-2-24-23(27-15-20(17-29)19-6-4-3-5-7-19)26-14-18-8-10-21(11-9-18)28-13-12-25-22(30)16-28;/h3-11,20,29H,2,12-17H2,1H3,(H,25,30)(H2,24,26,27);1H.

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

1-ethyl-3-(3-hydroxy-2-phenylpropyl)-2-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 537.45 g/mol, XLogP of 2.07, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-3-(3-hydroxy-2-phenylpropyl)-2-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 109409898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).