1-[2-(3-methoxyphenoxy)propyl]-2-methyl-3-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine;hydroiodide

C23H35IN6O2 — CID 111679207

About 1-[2-(3-methoxyphenoxy)propyl]-2-methyl-3-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine;hydroiodide

1-[2-(3-methoxyphenoxy)propyl]-2-methyl-3-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine;hydroiodide (PubChem CID 111679207) has the molecular formula C23H35IN6O2 and a molecular weight of 554.48 g/mol. Its IUPAC name is 1-[2-(3-methoxyphenoxy)propyl]-2-methyl-3-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[2-(3-methoxyphenoxy)propyl]-2-methyl-3-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine;hydroiodide
• PubChem CID: 111679207
• Molecular Formula: C23H35IN6O2
• Molecular Weight: 554.48 g/mol
• Exact Mass: 554.19
• IUPAC Name: 1-[2-(3-methoxyphenoxy)propyl]-2-methyl-3-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine;hydroiodide
• SMILES: C/N=C(/NCc1ccnc(N2CCN(C)CC2)c1)NCC(C)Oc1cccc(OC)c1.I
• InChI: InChI=1S/C23H34N6O2.HI/c1-18(31-21-7-5-6-20(15-21)30-4)16-26-23(24-2)27-17-19-8-9-25-22(14-19)29-12-10-28(3)11-13-29;/h5-9,14-15,18H,10-13,16-17H2,1-4H3,(H2,24,26,27);1H
• InChIKey: SETGUZJKMHUZNE-UHFFFAOYSA-N
• XLogP: 2.59
• TPSA: 74.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.48
LogP ≤ 5	2.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-[2-(3-methoxyphenoxy)propyl]-2-methyl-3-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine;hydroiodide?

The IUPAC name of 1-[2-(3-methoxyphenoxy)propyl]-2-methyl-3-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine;hydroiodide (CID 111679207) is 1-[2-(3-methoxyphenoxy)propyl]-2-methyl-3-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine;hydroiodide.

What is the SMILES notation for 1-[2-(3-methoxyphenoxy)propyl]-2-methyl-3-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine;hydroiodide?

The canonical SMILES for 1-[2-(3-methoxyphenoxy)propyl]-2-methyl-3-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine;hydroiodide is C/N=C(/NCc1ccnc(N2CCN(C)CC2)c1)NCC(C)Oc1cccc(OC)c1.I.

What is the InChIKey of 1-[2-(3-methoxyphenoxy)propyl]-2-methyl-3-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine;hydroiodide?

The InChIKey is SETGUZJKMHUZNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N6O2.HI/c1-18(31-21-7-5-6-20(15-21)30-4)16-26-23(24-2)27-17-19-8-9-25-22(14-19)29-12-10-28(3)11-13-29;/h5-9,14-15,18H,10-13,16-17H2,1-4H3,(H2,24,26,27);1H.

What are the key properties of 1-[2-(3-methoxyphenoxy)propyl]-2-methyl-3-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine;hydroiodide?

1-[2-(3-methoxyphenoxy)propyl]-2-methyl-3-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine;hydroiodide has a molecular weight of 554.48 g/mol, XLogP of 2.59, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(3-methoxyphenoxy)propyl]-2-methyl-3-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111679207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).