1-(1-methoxypropan-2-yl)-2-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide

C17H29IN6O2 — CID 111092227

About 1-(1-methoxypropan-2-yl)-2-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide

1-(1-methoxypropan-2-yl)-2-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide (PubChem CID 111092227) has the molecular formula C17H29IN6O2 and a molecular weight of 476.36 g/mol. Its IUPAC name is 1-(1-methoxypropan-2-yl)-2-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-(1-methoxypropan-2-yl)-2-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide
• PubChem CID: 111092227
• Molecular Formula: C17H29IN6O2
• Molecular Weight: 476.36 g/mol
• Exact Mass: 476.14
• IUPAC Name: 1-(1-methoxypropan-2-yl)-2-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide
• SMILES: COCC(C)N/C(N)=N/CCC(=O)N1CCN(c2ccccn2)CC1.I
• InChI: InChI=1S/C17H28N6O2.HI/c1-14(13-25-2)21-17(18)20-8-6-16(24)23-11-9-22(10-12-23)15-5-3-4-7-19-15;/h3-5,7,14H,6,8-13H2,1-2H3,(H3,18,20,21);1H
• InChIKey: VWCBZRVVZIAQKM-UHFFFAOYSA-N
• XLogP: 0.68
• TPSA: 96.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	476.36
LogP ≤ 5	0.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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-(1-methoxypropan-2-yl)-2-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide?

The IUPAC name of 1-(1-methoxypropan-2-yl)-2-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide (CID 111092227) is 1-(1-methoxypropan-2-yl)-2-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide.

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

The canonical SMILES for 1-(1-methoxypropan-2-yl)-2-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide is COCC(C)N/C(N)=N/CCC(=O)N1CCN(c2ccccn2)CC1.I.

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

The InChIKey is VWCBZRVVZIAQKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N6O2.HI/c1-14(13-25-2)21-17(18)20-8-6-16(24)23-11-9-22(10-12-23)15-5-3-4-7-19-15;/h3-5,7,14H,6,8-13H2,1-2H3,(H3,18,20,21);1H.

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

1-(1-methoxypropan-2-yl)-2-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide has a molecular weight of 476.36 g/mol, XLogP of 0.68, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1-methoxypropan-2-yl)-2-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111092227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).