1-ethyl-2-[2-(2-hydroxyethyl)pentyl]-3-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]guanidine;hydroiodide

C25H46IN5O — CID 111712234

About 1-ethyl-2-[2-(2-hydroxyethyl)pentyl]-3-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]guanidine;hydroiodide

1-ethyl-2-[2-(2-hydroxyethyl)pentyl]-3-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]guanidine;hydroiodide (PubChem CID 111712234) has the molecular formula C25H46IN5O and a molecular weight of 559.58 g/mol. Its IUPAC name is 1-ethyl-2-[2-(2-hydroxyethyl)pentyl]-3-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-2-[2-(2-hydroxyethyl)pentyl]-3-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]guanidine;hydroiodide
• PubChem CID: 111712234
• Molecular Formula: C25H46IN5O
• Molecular Weight: 559.58 g/mol
• Exact Mass: 559.27
• IUPAC Name: 1-ethyl-2-[2-(2-hydroxyethyl)pentyl]-3-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]guanidine;hydroiodide
• SMILES: CCCC(CCO)C/N=C(\NCC)NCCCCN1CCN(c2cccc(C)c2)CC1.I
• InChI: InChI=1S/C25H45N5O.HI/c1-4-9-23(12-19-31)21-28-25(26-5-2)27-13-6-7-14-29-15-17-30(18-16-29)24-11-8-10-22(3)20-24;/h8,10-11,20,23,31H,4-7,9,12-19,21H2,1-3H3,(H2,26,27,28);1H
• InChIKey: AXJPHHPGJCMICC-UHFFFAOYSA-N
• XLogP: 3.87
• TPSA: 63.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.58
LogP ≤ 5	3.87
H-Bond Donors ≤ 5	3
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-ethyl-2-[2-(2-hydroxyethyl)pentyl]-3-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]guanidine;hydroiodide?

The IUPAC name of 1-ethyl-2-[2-(2-hydroxyethyl)pentyl]-3-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]guanidine;hydroiodide (CID 111712234) is 1-ethyl-2-[2-(2-hydroxyethyl)pentyl]-3-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]guanidine;hydroiodide.

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

The canonical SMILES for 1-ethyl-2-[2-(2-hydroxyethyl)pentyl]-3-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]guanidine;hydroiodide is CCCC(CCO)C/N=C(\NCC)NCCCCN1CCN(c2cccc(C)c2)CC1.I.

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

The InChIKey is AXJPHHPGJCMICC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H45N5O.HI/c1-4-9-23(12-19-31)21-28-25(26-5-2)27-13-6-7-14-29-15-17-30(18-16-29)24-11-8-10-22(3)20-24;/h8,10-11,20,23,31H,4-7,9,12-19,21H2,1-3H3,(H2,26,27,28);1H.

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

1-ethyl-2-[2-(2-hydroxyethyl)pentyl]-3-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]guanidine;hydroiodide has a molecular weight of 559.58 g/mol, XLogP of 3.87, 13 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-2-[2-(2-hydroxyethyl)pentyl]-3-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]guanidine;hydroiodide is sourced from PubChem (CID 111712234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).