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

C25H34IN5O2 — CID 111048691

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

1-butyl-3-[(4-methylphenyl)methyl]-2-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111048691) has the molecular formula C25H34IN5O2 and a molecular weight of 563.48 g/mol. Its IUPAC name is 1-butyl-3-[(4-methylphenyl)methyl]-2-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-butyl-3-[(4-methylphenyl)methyl]-2-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide
• PubChem CID: 111048691
• Molecular Formula: C25H34IN5O2
• Molecular Weight: 563.48 g/mol
• Exact Mass: 563.18
• IUPAC Name: 1-butyl-3-[(4-methylphenyl)methyl]-2-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide
• SMILES: CCCCN/C(=N\Cc1ccc(C(=O)N2CCNC(=O)C2)cc1)NCc1ccc(C)cc1.I
• InChI: InChI=1S/C25H33N5O2.HI/c1-3-4-13-27-25(28-16-20-7-5-19(2)6-8-20)29-17-21-9-11-22(12-10-21)24(32)30-15-14-26-23(31)18-30;/h5-12H,3-4,13-18H2,1-2H3,(H,26,31)(H2,27,28,29);1H
• InChIKey: PVICYHMVONACKI-UHFFFAOYSA-N
• XLogP: 3.22
• TPSA: 85.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.48
LogP ≤ 5	3.22
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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-butyl-3-[(4-methylphenyl)methyl]-2-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide?

The IUPAC name of 1-butyl-3-[(4-methylphenyl)methyl]-2-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide (CID 111048691) is 1-butyl-3-[(4-methylphenyl)methyl]-2-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide.

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

The canonical SMILES for 1-butyl-3-[(4-methylphenyl)methyl]-2-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide is CCCCN/C(=N\Cc1ccc(C(=O)N2CCNC(=O)C2)cc1)NCc1ccc(C)cc1.I.

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

The InChIKey is PVICYHMVONACKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N5O2.HI/c1-3-4-13-27-25(28-16-20-7-5-19(2)6-8-20)29-17-21-9-11-22(12-10-21)24(32)30-15-14-26-23(31)18-30;/h5-12H,3-4,13-18H2,1-2H3,(H,26,31)(H2,27,28,29);1H.

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

1-butyl-3-[(4-methylphenyl)methyl]-2-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 563.48 g/mol, XLogP of 3.22, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-butyl-3-[(4-methylphenyl)methyl]-2-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111048691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).