2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-[2-(furan-2-yl)ethyl]-3-(2-phenylethyl)guanidine;hydroiodide

C23H32IN5O — CID 111541779

About 2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-[2-(furan-2-yl)ethyl]-3-(2-phenylethyl)guanidine;hydroiodide

2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-[2-(furan-2-yl)ethyl]-3-(2-phenylethyl)guanidine;hydroiodide (PubChem CID 111541779) has the molecular formula C23H32IN5O and a molecular weight of 521.45 g/mol. Its IUPAC name is 2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-[2-(furan-2-yl)ethyl]-3-(2-phenylethyl)guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-[2-(furan-2-yl)ethyl]-3-(2-phenylethyl)guanidine;hydroiodide
• PubChem CID: 111541779
• Molecular Formula: C23H32IN5O
• Molecular Weight: 521.45 g/mol
• Exact Mass: 521.17
• IUPAC Name: 2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-[2-(furan-2-yl)ethyl]-3-(2-phenylethyl)guanidine;hydroiodide
• SMILES: Cc1cc(C)n(CCC/N=C(/NCCc2ccccc2)NCCc2ccco2)n1.I
• InChI: InChI=1S/C23H31N5O.HI/c1-19-18-20(2)28(27-19)16-7-13-24-23(26-15-12-22-10-6-17-29-22)25-14-11-21-8-4-3-5-9-21;/h3-6,8-10,17-18H,7,11-16H2,1-2H3,(H2,24,25,26);1H
• InChIKey: IXJXISIFRMRWQF-UHFFFAOYSA-N
• XLogP: 4.12
• TPSA: 67.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.45
LogP ≤ 5	4.12
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 2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-[2-(furan-2-yl)ethyl]-3-(2-phenylethyl)guanidine;hydroiodide?

The IUPAC name of 2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-[2-(furan-2-yl)ethyl]-3-(2-phenylethyl)guanidine;hydroiodide (CID 111541779) is 2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-[2-(furan-2-yl)ethyl]-3-(2-phenylethyl)guanidine;hydroiodide.

What is the SMILES notation for 2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-[2-(furan-2-yl)ethyl]-3-(2-phenylethyl)guanidine;hydroiodide?

The canonical SMILES for 2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-[2-(furan-2-yl)ethyl]-3-(2-phenylethyl)guanidine;hydroiodide is Cc1cc(C)n(CCC/N=C(/NCCc2ccccc2)NCCc2ccco2)n1.I.

What is the InChIKey of 2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-[2-(furan-2-yl)ethyl]-3-(2-phenylethyl)guanidine;hydroiodide?

The InChIKey is IXJXISIFRMRWQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N5O.HI/c1-19-18-20(2)28(27-19)16-7-13-24-23(26-15-12-22-10-6-17-29-22)25-14-11-21-8-4-3-5-9-21;/h3-6,8-10,17-18H,7,11-16H2,1-2H3,(H2,24,25,26);1H.

What are the key properties of 2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-[2-(furan-2-yl)ethyl]-3-(2-phenylethyl)guanidine;hydroiodide?

2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-[2-(furan-2-yl)ethyl]-3-(2-phenylethyl)guanidine;hydroiodide has a molecular weight of 521.45 g/mol, XLogP of 4.12, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-[2-(furan-2-yl)ethyl]-3-(2-phenylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111541779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).