1-(3-butoxypropyl)-2-methyl-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide

C20H38IN7O — CID 111240406

About 1-(3-butoxypropyl)-2-methyl-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide

1-(3-butoxypropyl)-2-methyl-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide (PubChem CID 111240406) has the molecular formula C20H38IN7O and a molecular weight of 519.48 g/mol. Its IUPAC name is 1-(3-butoxypropyl)-2-methyl-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-(3-butoxypropyl)-2-methyl-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide
• PubChem CID: 111240406
• Molecular Formula: C20H38IN7O
• Molecular Weight: 519.48 g/mol
• Exact Mass: 519.22
• IUPAC Name: 1-(3-butoxypropyl)-2-methyl-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide
• SMILES: CCCCOCCCN/C(=N\C)NCCCN1CCN(c2ncccn2)CC1.I
• InChI: InChI=1S/C20H37N7O.HI/c1-3-4-17-28-18-7-11-23-19(21-2)22-10-6-12-26-13-15-27(16-14-26)20-24-8-5-9-25-20;/h5,8-9H,3-4,6-7,10-18H2,1-2H3,(H2,21,22,23);1H
• InChIKey: DHTNSKOVTRITQH-UHFFFAOYSA-N
• XLogP: 1.98
• TPSA: 77.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.48
LogP ≤ 5	1.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-butoxypropyl)-2-methyl-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide?

The IUPAC name of 1-(3-butoxypropyl)-2-methyl-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide (CID 111240406) is 1-(3-butoxypropyl)-2-methyl-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide.

What is the SMILES notation for 1-(3-butoxypropyl)-2-methyl-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide?

The canonical SMILES for 1-(3-butoxypropyl)-2-methyl-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide is CCCCOCCCN/C(=N\C)NCCCN1CCN(c2ncccn2)CC1.I.

What is the InChIKey of 1-(3-butoxypropyl)-2-methyl-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide?

The InChIKey is DHTNSKOVTRITQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H37N7O.HI/c1-3-4-17-28-18-7-11-23-19(21-2)22-10-6-12-26-13-15-27(16-14-26)20-24-8-5-9-25-20;/h5,8-9H,3-4,6-7,10-18H2,1-2H3,(H2,21,22,23);1H.

What are the key properties of 1-(3-butoxypropyl)-2-methyl-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide?

1-(3-butoxypropyl)-2-methyl-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide has a molecular weight of 519.48 g/mol, XLogP of 1.98, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-butoxypropyl)-2-methyl-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111240406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).