1-[3-(azepan-1-yl)propyl]-2-methyl-3-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]guanidine;hydroiodide

C24H41IN6O — CID 111325373

About 1-[3-(azepan-1-yl)propyl]-2-methyl-3-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]guanidine;hydroiodide

1-[3-(azepan-1-yl)propyl]-2-methyl-3-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]guanidine;hydroiodide (PubChem CID 111325373) has the molecular formula C24H41IN6O and a molecular weight of 556.54 g/mol. Its IUPAC name is 1-[3-(azepan-1-yl)propyl]-2-methyl-3-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[3-(azepan-1-yl)propyl]-2-methyl-3-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]guanidine;hydroiodide
• PubChem CID: 111325373
• Molecular Formula: C24H41IN6O
• Molecular Weight: 556.54 g/mol
• Exact Mass: 556.24
• IUPAC Name: 1-[3-(azepan-1-yl)propyl]-2-methyl-3-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]guanidine;hydroiodide
• SMILES: C/N=C(/NCCCN1CCCCCC1)NCCC(=O)N1CCN(c2ccccc2)CC1.I
• InChI: InChI=1S/C24H40N6O.HI/c1-25-24(26-13-9-17-28-15-7-2-3-8-16-28)27-14-12-23(31)30-20-18-29(19-21-30)22-10-5-4-6-11-22;/h4-6,10-11H,2-3,7-9,12-21H2,1H3,(H2,25,26,27);1H
• InChIKey: QXYZUMLHHZKTOM-UHFFFAOYSA-N
• XLogP: 2.77
• TPSA: 63.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.54
LogP ≤ 5	2.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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-[3-(azepan-1-yl)propyl]-2-methyl-3-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]guanidine;hydroiodide?

The IUPAC name of 1-[3-(azepan-1-yl)propyl]-2-methyl-3-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]guanidine;hydroiodide (CID 111325373) is 1-[3-(azepan-1-yl)propyl]-2-methyl-3-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]guanidine;hydroiodide.

What is the SMILES notation for 1-[3-(azepan-1-yl)propyl]-2-methyl-3-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]guanidine;hydroiodide?

The canonical SMILES for 1-[3-(azepan-1-yl)propyl]-2-methyl-3-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]guanidine;hydroiodide is C/N=C(/NCCCN1CCCCCC1)NCCC(=O)N1CCN(c2ccccc2)CC1.I.

What is the InChIKey of 1-[3-(azepan-1-yl)propyl]-2-methyl-3-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]guanidine;hydroiodide?

The InChIKey is QXYZUMLHHZKTOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H40N6O.HI/c1-25-24(26-13-9-17-28-15-7-2-3-8-16-28)27-14-12-23(31)30-20-18-29(19-21-30)22-10-5-4-6-11-22;/h4-6,10-11H,2-3,7-9,12-21H2,1H3,(H2,25,26,27);1H.

What are the key properties of 1-[3-(azepan-1-yl)propyl]-2-methyl-3-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]guanidine;hydroiodide?

1-[3-(azepan-1-yl)propyl]-2-methyl-3-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]guanidine;hydroiodide has a molecular weight of 556.54 g/mol, XLogP of 2.77, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(azepan-1-yl)propyl]-2-methyl-3-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111325373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).