1-ethyl-2-[2-(furan-2-yl)-2-hydroxypropyl]-3-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]guanidine;hydroiodide

C23H32IN5O2 — CID 111672011

About 1-ethyl-2-[2-(furan-2-yl)-2-hydroxypropyl]-3-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]guanidine;hydroiodide

1-ethyl-2-[2-(furan-2-yl)-2-hydroxypropyl]-3-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]guanidine;hydroiodide (PubChem CID 111672011) has the molecular formula C23H32IN5O2 and a molecular weight of 537.45 g/mol. Its IUPAC name is 1-ethyl-2-[2-(furan-2-yl)-2-hydroxypropyl]-3-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-2-[2-(furan-2-yl)-2-hydroxypropyl]-3-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]guanidine;hydroiodide
• PubChem CID: 111672011
• Molecular Formula: C23H32IN5O2
• Molecular Weight: 537.45 g/mol
• Exact Mass: 537.16
• IUPAC Name: 1-ethyl-2-[2-(furan-2-yl)-2-hydroxypropyl]-3-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\CC(C)(O)c1ccco1)NCCCc1cn(-c2ccccc2)nc1C.I
• InChI: InChI=1S/C23H31N5O2.HI/c1-4-24-22(26-17-23(3,29)21-13-9-15-30-21)25-14-8-10-19-16-28(27-18(19)2)20-11-6-5-7-12-20;/h5-7,9,11-13,15-16,29H,4,8,10,14,17H2,1-3H3,(H2,24,25,26);1H
• InChIKey: AAYUGHUHZHGBKO-UHFFFAOYSA-N
• XLogP: 3.79
• TPSA: 87.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.45
LogP ≤ 5	3.79
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-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]guanidine;hydroiodide?

The IUPAC name of 1-ethyl-2-[2-(furan-2-yl)-2-hydroxypropyl]-3-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]guanidine;hydroiodide (CID 111672011) is 1-ethyl-2-[2-(furan-2-yl)-2-hydroxypropyl]-3-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]guanidine;hydroiodide.

What is the SMILES notation for 1-ethyl-2-[2-(furan-2-yl)-2-hydroxypropyl]-3-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]guanidine;hydroiodide?

The canonical SMILES for 1-ethyl-2-[2-(furan-2-yl)-2-hydroxypropyl]-3-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]guanidine;hydroiodide is CCN/C(=N\CC(C)(O)c1ccco1)NCCCc1cn(-c2ccccc2)nc1C.I.

What is the InChIKey of 1-ethyl-2-[2-(furan-2-yl)-2-hydroxypropyl]-3-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]guanidine;hydroiodide?

The InChIKey is AAYUGHUHZHGBKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N5O2.HI/c1-4-24-22(26-17-23(3,29)21-13-9-15-30-21)25-14-8-10-19-16-28(27-18(19)2)20-11-6-5-7-12-20;/h5-7,9,11-13,15-16,29H,4,8,10,14,17H2,1-3H3,(H2,24,25,26);1H.

What are the key properties of 1-ethyl-2-[2-(furan-2-yl)-2-hydroxypropyl]-3-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]guanidine;hydroiodide?

1-ethyl-2-[2-(furan-2-yl)-2-hydroxypropyl]-3-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]guanidine;hydroiodide has a molecular weight of 537.45 g/mol, XLogP of 3.79, 9 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-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111672011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).