N-ethyl-4-(2-hydroxyphenyl)-N'-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]piperazine-1-carboximidamide;hydroiodide

C22H39IN6O — CID 111184921

About N-ethyl-4-(2-hydroxyphenyl)-N'-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]piperazine-1-carboximidamide;hydroiodide

N-ethyl-4-(2-hydroxyphenyl)-N'-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]piperazine-1-carboximidamide;hydroiodide (PubChem CID 111184921) has the molecular formula C22H39IN6O and a molecular weight of 530.50 g/mol. Its IUPAC name is N-ethyl-4-(2-hydroxyphenyl)-N'-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

• Compound Name: N-ethyl-4-(2-hydroxyphenyl)-N'-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]piperazine-1-carboximidamide;hydroiodide
• PubChem CID: 111184921
• Molecular Formula: C22H39IN6O
• Molecular Weight: 530.50 g/mol
• Exact Mass: 530.22
• IUPAC Name: N-ethyl-4-(2-hydroxyphenyl)-N'-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]piperazine-1-carboximidamide;hydroiodide
• SMILES: CCN/C(=N\CC(C)CN1CCN(C)CC1)N1CCN(c2ccccc2O)CC1.I
• InChI: InChI=1S/C22H38N6O.HI/c1-4-23-22(24-17-19(2)18-26-11-9-25(3)10-12-26)28-15-13-27(14-16-28)20-7-5-6-8-21(20)29;/h5-8,19,29H,4,9-18H2,1-3H3,(H,23,24);1H
• InChIKey: XBEJGYVFVQICSF-UHFFFAOYSA-N
• XLogP: 1.98
• TPSA: 57.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.50
LogP ≤ 5	1.98
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 N-ethyl-4-(2-hydroxyphenyl)-N'-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]piperazine-1-carboximidamide;hydroiodide?

The IUPAC name of N-ethyl-4-(2-hydroxyphenyl)-N'-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]piperazine-1-carboximidamide;hydroiodide (CID 111184921) is N-ethyl-4-(2-hydroxyphenyl)-N'-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]piperazine-1-carboximidamide;hydroiodide.

What is the SMILES notation for N-ethyl-4-(2-hydroxyphenyl)-N'-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]piperazine-1-carboximidamide;hydroiodide?

The canonical SMILES for N-ethyl-4-(2-hydroxyphenyl)-N'-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]piperazine-1-carboximidamide;hydroiodide is CCN/C(=N\CC(C)CN1CCN(C)CC1)N1CCN(c2ccccc2O)CC1.I.

What is the InChIKey of N-ethyl-4-(2-hydroxyphenyl)-N'-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]piperazine-1-carboximidamide;hydroiodide?

The InChIKey is XBEJGYVFVQICSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38N6O.HI/c1-4-23-22(24-17-19(2)18-26-11-9-25(3)10-12-26)28-15-13-27(14-16-28)20-7-5-6-8-21(20)29;/h5-8,19,29H,4,9-18H2,1-3H3,(H,23,24);1H.

What are the key properties of N-ethyl-4-(2-hydroxyphenyl)-N'-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]piperazine-1-carboximidamide;hydroiodide?

N-ethyl-4-(2-hydroxyphenyl)-N'-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]piperazine-1-carboximidamide;hydroiodide has a molecular weight of 530.50 g/mol, XLogP of 1.98, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-ethyl-4-(2-hydroxyphenyl)-N'-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111184921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).