1-(4-ethoxybutyl)-2-methyl-3-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]guanidine;hydroiodide

C23H42IN5O — CID 111944316

About 1-(4-ethoxybutyl)-2-methyl-3-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]guanidine;hydroiodide

1-(4-ethoxybutyl)-2-methyl-3-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]guanidine;hydroiodide (PubChem CID 111944316) has the molecular formula C23H42IN5O and a molecular weight of 531.53 g/mol. Its IUPAC name is 1-(4-ethoxybutyl)-2-methyl-3-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-(4-ethoxybutyl)-2-methyl-3-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]guanidine;hydroiodide
• PubChem CID: 111944316
• Molecular Formula: C23H42IN5O
• Molecular Weight: 531.53 g/mol
• Exact Mass: 531.24
• IUPAC Name: 1-(4-ethoxybutyl)-2-methyl-3-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]guanidine;hydroiodide
• SMILES: CCOCCCCN/C(=N\C)NCCCCN1CCN(c2cccc(C)c2)CC1.I
• InChI: InChI=1S/C23H41N5O.HI/c1-4-29-19-8-6-13-26-23(24-3)25-12-5-7-14-27-15-17-28(18-16-27)22-11-9-10-21(2)20-22;/h9-11,20H,4-8,12-19H2,1-3H3,(H2,24,25,26);1H
• InChIKey: FOETUOGLCFKNPS-UHFFFAOYSA-N
• XLogP: 3.50
• TPSA: 52.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.53
LogP ≤ 5	3.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(4-ethoxybutyl)-2-methyl-3-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]guanidine;hydroiodide?

The IUPAC name of 1-(4-ethoxybutyl)-2-methyl-3-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]guanidine;hydroiodide (CID 111944316) is 1-(4-ethoxybutyl)-2-methyl-3-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]guanidine;hydroiodide.

What is the SMILES notation for 1-(4-ethoxybutyl)-2-methyl-3-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]guanidine;hydroiodide?

The canonical SMILES for 1-(4-ethoxybutyl)-2-methyl-3-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]guanidine;hydroiodide is CCOCCCCN/C(=N\C)NCCCCN1CCN(c2cccc(C)c2)CC1.I.

What is the InChIKey of 1-(4-ethoxybutyl)-2-methyl-3-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]guanidine;hydroiodide?

The InChIKey is FOETUOGLCFKNPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H41N5O.HI/c1-4-29-19-8-6-13-26-23(24-3)25-12-5-7-14-27-15-17-28(18-16-27)22-11-9-10-21(2)20-22;/h9-11,20H,4-8,12-19H2,1-3H3,(H2,24,25,26);1H.

What are the key properties of 1-(4-ethoxybutyl)-2-methyl-3-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]guanidine;hydroiodide?

1-(4-ethoxybutyl)-2-methyl-3-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]guanidine;hydroiodide has a molecular weight of 531.53 g/mol, XLogP of 3.50, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-ethoxybutyl)-2-methyl-3-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]guanidine;hydroiodide is sourced from PubChem (CID 111944316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).