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

C22H31IN6O2 — CID 111092215

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

2-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide (PubChem CID 111092215) has the molecular formula C22H31IN6O2 and a molecular weight of 538.43 g/mol. Its IUPAC name is 2-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide
• PubChem CID: 111092215
• Molecular Formula: C22H31IN6O2
• Molecular Weight: 538.43 g/mol
• Exact Mass: 538.16
• IUPAC Name: 2-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide
• SMILES: CC(C)Oc1ccc(N/C(N)=N/CCC(=O)N2CCN(c3ccccn3)CC2)cc1.I
• InChI: InChI=1S/C22H30N6O2.HI/c1-17(2)30-19-8-6-18(7-9-19)26-22(23)25-12-10-21(29)28-15-13-27(14-16-28)20-5-3-4-11-24-20;/h3-9,11,17H,10,12-16H2,1-2H3,(H3,23,25,26);1H
• InChIKey: HEEPLNCFMISIQE-UHFFFAOYSA-N
• XLogP: 2.95
• TPSA: 96.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.43
LogP ≤ 5	2.95
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 2-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide?

The IUPAC name of 2-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide (CID 111092215) is 2-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide.

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

The canonical SMILES for 2-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide is CC(C)Oc1ccc(N/C(N)=N/CCC(=O)N2CCN(c3ccccn3)CC2)cc1.I.

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

The InChIKey is HEEPLNCFMISIQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N6O2.HI/c1-17(2)30-19-8-6-18(7-9-19)26-22(23)25-12-10-21(29)28-15-13-27(14-16-28)20-5-3-4-11-24-20;/h3-9,11,17H,10,12-16H2,1-2H3,(H3,23,25,26);1H.

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

2-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide has a molecular weight of 538.43 g/mol, XLogP of 2.95, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide is sourced from PubChem (CID 111092215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).