1-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-2-methyl-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine;hydroiodide

C25H44IN5O — CID 111619947

About 1-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-2-methyl-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine;hydroiodide

1-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-2-methyl-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine;hydroiodide (PubChem CID 111619947) has the molecular formula C25H44IN5O and a molecular weight of 557.57 g/mol. Its IUPAC name is 1-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-2-methyl-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-2-methyl-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine;hydroiodide
• PubChem CID: 111619947
• Molecular Formula: C25H44IN5O
• Molecular Weight: 557.57 g/mol
• Exact Mass: 557.26
• IUPAC Name: 1-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-2-methyl-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine;hydroiodide
• SMILES: CCN1CCN(CC(C)CN/C(=N\C)NCC2CCCOC2c2ccc(C)cc2)CC1.I
• InChI: InChI=1S/C25H43N5O.HI/c1-5-29-12-14-30(15-13-29)19-21(3)17-27-25(26-4)28-18-23-7-6-16-31-24(23)22-10-8-20(2)9-11-22;/h8-11,21,23-24H,5-7,12-19H2,1-4H3,(H2,26,27,28);1H
• InChIKey: HDRYMCFSEBHOQP-UHFFFAOYSA-N
• XLogP: 3.52
• TPSA: 52.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.57
LogP ≤ 5	3.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-2-methyl-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine;hydroiodide?

The IUPAC name of 1-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-2-methyl-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine;hydroiodide (CID 111619947) is 1-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-2-methyl-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine;hydroiodide.

What is the SMILES notation for 1-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-2-methyl-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine;hydroiodide?

The canonical SMILES for 1-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-2-methyl-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine;hydroiodide is CCN1CCN(CC(C)CN/C(=N\C)NCC2CCCOC2c2ccc(C)cc2)CC1.I.

What is the InChIKey of 1-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-2-methyl-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine;hydroiodide?

The InChIKey is HDRYMCFSEBHOQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H43N5O.HI/c1-5-29-12-14-30(15-13-29)19-21(3)17-27-25(26-4)28-18-23-7-6-16-31-24(23)22-10-8-20(2)9-11-22;/h8-11,21,23-24H,5-7,12-19H2,1-4H3,(H2,26,27,28);1H.

What are the key properties of 1-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-2-methyl-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine;hydroiodide?

1-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-2-methyl-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine;hydroiodide has a molecular weight of 557.57 g/mol, XLogP of 3.52, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-2-methyl-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111619947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).