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

C21H38IN7O2 — CID 111238806

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

2-(3-butoxypropyl)-1-ethyl-3-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide (PubChem CID 111238806) has the molecular formula C21H38IN7O2 and a molecular weight of 547.49 g/mol. Its IUPAC name is 2-(3-butoxypropyl)-1-ethyl-3-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-(3-butoxypropyl)-1-ethyl-3-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide
• PubChem CID: 111238806
• Molecular Formula: C21H38IN7O2
• Molecular Weight: 547.49 g/mol
• Exact Mass: 547.21
• IUPAC Name: 2-(3-butoxypropyl)-1-ethyl-3-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide
• SMILES: CCCCOCCC/N=C(\NCC)NCCC(=O)N1CCN(c2ncccn2)CC1.I
• InChI: InChI=1S/C21H37N7O2.HI/c1-3-5-17-30-18-7-11-23-20(22-4-2)24-12-8-19(29)27-13-15-28(16-14-27)21-25-9-6-10-26-21;/h6,9-10H,3-5,7-8,11-18H2,1-2H3,(H2,22,23,24);1H
• InChIKey: XNFQQHKWTDBQPE-UHFFFAOYSA-N
• XLogP: 1.90
• TPSA: 94.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.49
LogP ≤ 5	1.90
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 2-(3-butoxypropyl)-1-ethyl-3-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide?

The IUPAC name of 2-(3-butoxypropyl)-1-ethyl-3-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide (CID 111238806) is 2-(3-butoxypropyl)-1-ethyl-3-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide.

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

The canonical SMILES for 2-(3-butoxypropyl)-1-ethyl-3-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide is CCCCOCCC/N=C(\NCC)NCCC(=O)N1CCN(c2ncccn2)CC1.I.

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

The InChIKey is XNFQQHKWTDBQPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37N7O2.HI/c1-3-5-17-30-18-7-11-23-20(22-4-2)24-12-8-19(29)27-13-15-28(16-14-27)21-25-9-6-10-26-21;/h6,9-10H,3-5,7-8,11-18H2,1-2H3,(H2,22,23,24);1H.

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

2-(3-butoxypropyl)-1-ethyl-3-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide has a molecular weight of 547.49 g/mol, XLogP of 1.90, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-butoxypropyl)-1-ethyl-3-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111238806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).