1-ethyl-2-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]-3-(2-phenylethyl)guanidine;hydroiodide

C23H30IN5O2 — CID 111135380

About 1-ethyl-2-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]-3-(2-phenylethyl)guanidine;hydroiodide

1-ethyl-2-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]-3-(2-phenylethyl)guanidine;hydroiodide (PubChem CID 111135380) has the molecular formula C23H30IN5O2 and a molecular weight of 535.43 g/mol. Its IUPAC name is 1-ethyl-2-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]-3-(2-phenylethyl)guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-2-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]-3-(2-phenylethyl)guanidine;hydroiodide
• PubChem CID: 111135380
• Molecular Formula: C23H30IN5O2
• Molecular Weight: 535.43 g/mol
• Exact Mass: 535.14
• IUPAC Name: 1-ethyl-2-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]-3-(2-phenylethyl)guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1ccc(C(=O)N2CCNC(=O)C2)cc1)NCCc1ccccc1.I
• InChI: InChI=1S/C23H29N5O2.HI/c1-2-24-23(26-13-12-18-6-4-3-5-7-18)27-16-19-8-10-20(11-9-19)22(30)28-15-14-25-21(29)17-28;/h3-11H,2,12-17H2,1H3,(H,25,29)(H2,24,26,27);1H
• InChIKey: WWUNSHOWJQEHQF-UHFFFAOYSA-N
• XLogP: 2.17
• TPSA: 85.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.43
LogP ≤ 5	2.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

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-ethyl-2-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]-3-(2-phenylethyl)guanidine;hydroiodide?

The IUPAC name of 1-ethyl-2-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]-3-(2-phenylethyl)guanidine;hydroiodide (CID 111135380) is 1-ethyl-2-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]-3-(2-phenylethyl)guanidine;hydroiodide.

What is the SMILES notation for 1-ethyl-2-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]-3-(2-phenylethyl)guanidine;hydroiodide?

The canonical SMILES for 1-ethyl-2-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]-3-(2-phenylethyl)guanidine;hydroiodide is CCN/C(=N\Cc1ccc(C(=O)N2CCNC(=O)C2)cc1)NCCc1ccccc1.I.

What is the InChIKey of 1-ethyl-2-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]-3-(2-phenylethyl)guanidine;hydroiodide?

The InChIKey is WWUNSHOWJQEHQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O2.HI/c1-2-24-23(26-13-12-18-6-4-3-5-7-18)27-16-19-8-10-20(11-9-19)22(30)28-15-14-25-21(29)17-28;/h3-11H,2,12-17H2,1H3,(H,25,29)(H2,24,26,27);1H.

What are the key properties of 1-ethyl-2-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]-3-(2-phenylethyl)guanidine;hydroiodide?

1-ethyl-2-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]-3-(2-phenylethyl)guanidine;hydroiodide has a molecular weight of 535.43 g/mol, XLogP of 2.17, 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-oxopiperazine-1-carbonyl)phenyl]methyl]-3-(2-phenylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111135380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).