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

C23H35IN6O — CID 111271256

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

3-ethyl-1-[(4-methoxyphenyl)methyl]-1-methyl-2-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide (PubChem CID 111271256) has the molecular formula C23H35IN6O and a molecular weight of 538.48 g/mol. Its IUPAC name is 3-ethyl-1-[(4-methoxyphenyl)methyl]-1-methyl-2-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 3-ethyl-1-[(4-methoxyphenyl)methyl]-1-methyl-2-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide
• PubChem CID: 111271256
• Molecular Formula: C23H35IN6O
• Molecular Weight: 538.48 g/mol
• Exact Mass: 538.19
• IUPAC Name: 3-ethyl-1-[(4-methoxyphenyl)methyl]-1-methyl-2-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1cccnc1N1CCN(C)CC1)N(C)Cc1ccc(OC)cc1.I
• InChI: InChI=1S/C23H34N6O.HI/c1-5-24-23(28(3)18-19-8-10-21(30-4)11-9-19)26-17-20-7-6-12-25-22(20)29-15-13-27(2)14-16-29;/h6-12H,5,13-18H2,1-4H3,(H,24,26);1H
• InChIKey: QZJAWERDRZNYNJ-UHFFFAOYSA-N
• XLogP: 3.06
• TPSA: 56.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.48
LogP ≤ 5	3.06
H-Bond Donors ≤ 5	1
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 3-ethyl-1-[(4-methoxyphenyl)methyl]-1-methyl-2-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide?

The IUPAC name of 3-ethyl-1-[(4-methoxyphenyl)methyl]-1-methyl-2-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide (CID 111271256) is 3-ethyl-1-[(4-methoxyphenyl)methyl]-1-methyl-2-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide.

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

The canonical SMILES for 3-ethyl-1-[(4-methoxyphenyl)methyl]-1-methyl-2-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide is CCN/C(=N\Cc1cccnc1N1CCN(C)CC1)N(C)Cc1ccc(OC)cc1.I.

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

The InChIKey is QZJAWERDRZNYNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N6O.HI/c1-5-24-23(28(3)18-19-8-10-21(30-4)11-9-19)26-17-20-7-6-12-25-22(20)29-15-13-27(2)14-16-29;/h6-12H,5,13-18H2,1-4H3,(H,24,26);1H.

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

3-ethyl-1-[(4-methoxyphenyl)methyl]-1-methyl-2-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide has a molecular weight of 538.48 g/mol, XLogP of 3.06, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-ethyl-1-[(4-methoxyphenyl)methyl]-1-methyl-2-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111271256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).