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

C24H33IN4O — CID 111134128

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

1-ethyl-3-(2-phenylethyl)-2-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111134128) has the molecular formula C24H33IN4O and a molecular weight of 520.46 g/mol. Its IUPAC name is 1-ethyl-3-(2-phenylethyl)-2-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-3-(2-phenylethyl)-2-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide
• PubChem CID: 111134128
• Molecular Formula: C24H33IN4O
• Molecular Weight: 520.46 g/mol
• Exact Mass: 520.17
• IUPAC Name: 1-ethyl-3-(2-phenylethyl)-2-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1ccc(C(=O)N2CCCCC2)cc1)NCCc1ccccc1.I
• InChI: InChI=1S/C24H32N4O.HI/c1-2-25-24(26-16-15-20-9-5-3-6-10-20)27-19-21-11-13-22(14-12-21)23(29)28-17-7-4-8-18-28;/h3,5-6,9-14H,2,4,7-8,15-19H2,1H3,(H2,25,26,27);1H
• InChIKey: UJDUTEMDNMTLLE-UHFFFAOYSA-N
• XLogP: 4.23
• TPSA: 56.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.46
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

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

The IUPAC name of 1-ethyl-3-(2-phenylethyl)-2-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide (CID 111134128) is 1-ethyl-3-(2-phenylethyl)-2-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide.

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

The canonical SMILES for 1-ethyl-3-(2-phenylethyl)-2-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccc(C(=O)N2CCCCC2)cc1)NCCc1ccccc1.I.

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

The InChIKey is UJDUTEMDNMTLLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N4O.HI/c1-2-25-24(26-16-15-20-9-5-3-6-10-20)27-19-21-11-13-22(14-12-21)23(29)28-17-7-4-8-18-28;/h3,5-6,9-14H,2,4,7-8,15-19H2,1H3,(H2,25,26,27);1H.

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

1-ethyl-3-(2-phenylethyl)-2-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 520.46 g/mol, XLogP of 4.23, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-3-(2-phenylethyl)-2-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111134128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).