1-[2-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide

C25H46IN5O2 — CID 111246536

About 1-[2-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide

1-[2-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide (PubChem CID 111246536) has the molecular formula C25H46IN5O2 and a molecular weight of 575.58 g/mol. Its IUPAC name is 1-[2-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[2-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide
• PubChem CID: 111246536
• Molecular Formula: C25H46IN5O2
• Molecular Weight: 575.58 g/mol
• Exact Mass: 575.27
• IUPAC Name: 1-[2-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\CC(C(C)C)N1CCN(C)CC1)NCCc1ccc(OCC)c(OCC)c1.I
• InChI: InChI=1S/C25H45N5O2.HI/c1-7-26-25(28-19-22(20(4)5)30-16-14-29(6)15-17-30)27-13-12-21-10-11-23(31-8-2)24(18-21)32-9-3;/h10-11,18,20,22H,7-9,12-17,19H2,1-6H3,(H2,26,27,28);1H
• InChIKey: PTHYCJUBOHJCEF-UHFFFAOYSA-N
• XLogP: 3.47
• TPSA: 61.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	575.58
LogP ≤ 5	3.47
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 1-[2-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide?

The IUPAC name of 1-[2-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide (CID 111246536) is 1-[2-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide.

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

The canonical SMILES for 1-[2-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide is CCN/C(=N\CC(C(C)C)N1CCN(C)CC1)NCCc1ccc(OCC)c(OCC)c1.I.

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

The InChIKey is PTHYCJUBOHJCEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H45N5O2.HI/c1-7-26-25(28-19-22(20(4)5)30-16-14-29(6)15-17-30)27-13-12-21-10-11-23(31-8-2)24(18-21)32-9-3;/h10-11,18,20,22H,7-9,12-17,19H2,1-6H3,(H2,26,27,28);1H.

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

1-[2-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide has a molecular weight of 575.58 g/mol, XLogP of 3.47, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide is sourced from PubChem (CID 111246536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).