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

C25H40IN5O2 — CID 111671595

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

1-ethyl-2-[2-(furan-2-yl)-2-hydroxypropyl]-3-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]guanidine;hydroiodide (PubChem CID 111671595) has the molecular formula C25H40IN5O2 and a molecular weight of 569.53 g/mol. Its IUPAC name is 1-ethyl-2-[2-(furan-2-yl)-2-hydroxypropyl]-3-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-2-[2-(furan-2-yl)-2-hydroxypropyl]-3-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]guanidine;hydroiodide
• PubChem CID: 111671595
• Molecular Formula: C25H40IN5O2
• Molecular Weight: 569.53 g/mol
• Exact Mass: 569.22
• IUPAC Name: 1-ethyl-2-[2-(furan-2-yl)-2-hydroxypropyl]-3-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\CC(C)(O)c1ccco1)NCCCCN1CCN(c2cccc(C)c2)CC1.I
• InChI: InChI=1S/C25H39N5O2.HI/c1-4-26-24(28-20-25(3,31)23-11-8-18-32-23)27-12-5-6-13-29-14-16-30(17-15-29)22-10-7-9-21(2)19-22;/h7-11,18-19,31H,4-6,12-17,20H2,1-3H3,(H2,26,27,28);1H
• InChIKey: OJNHCBCRBNAQMA-UHFFFAOYSA-N
• XLogP: 3.57
• TPSA: 76.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.53
LogP ≤ 5	3.57
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

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-(furan-2-yl)-2-hydroxypropyl]-3-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]guanidine;hydroiodide?

The IUPAC name of 1-ethyl-2-[2-(furan-2-yl)-2-hydroxypropyl]-3-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]guanidine;hydroiodide (CID 111671595) is 1-ethyl-2-[2-(furan-2-yl)-2-hydroxypropyl]-3-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]guanidine;hydroiodide.

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

The canonical SMILES for 1-ethyl-2-[2-(furan-2-yl)-2-hydroxypropyl]-3-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]guanidine;hydroiodide is CCN/C(=N\CC(C)(O)c1ccco1)NCCCCN1CCN(c2cccc(C)c2)CC1.I.

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

The InChIKey is OJNHCBCRBNAQMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H39N5O2.HI/c1-4-26-24(28-20-25(3,31)23-11-8-18-32-23)27-12-5-6-13-29-14-16-30(17-15-29)22-10-7-9-21(2)19-22;/h7-11,18-19,31H,4-6,12-17,20H2,1-3H3,(H2,26,27,28);1H.

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

1-ethyl-2-[2-(furan-2-yl)-2-hydroxypropyl]-3-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]guanidine;hydroiodide has a molecular weight of 569.53 g/mol, XLogP of 3.57, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-2-[2-(furan-2-yl)-2-hydroxypropyl]-3-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]guanidine;hydroiodide is sourced from PubChem (CID 111671595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).