1-(3,4-dihydro-2H-chromen-4-yl)-2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide

C24H32IN5O2 — CID 111907014

About 1-(3,4-dihydro-2H-chromen-4-yl)-2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide

1-(3,4-dihydro-2H-chromen-4-yl)-2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide (PubChem CID 111907014) has the molecular formula C24H32IN5O2 and a molecular weight of 549.46 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-chromen-4-yl)-2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-(3,4-dihydro-2H-chromen-4-yl)-2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide
• PubChem CID: 111907014
• Molecular Formula: C24H32IN5O2
• Molecular Weight: 549.46 g/mol
• Exact Mass: 549.16
• IUPAC Name: 1-(3,4-dihydro-2H-chromen-4-yl)-2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide
• SMILES: Cc1cc(C)n(CCC/N=C(\NCCc2ccco2)NC2CCOc3ccccc32)n1.I
• InChI: InChI=1S/C24H31N5O2.HI/c1-18-17-19(2)29(28-18)14-6-12-25-24(26-13-10-20-7-5-15-30-20)27-22-11-16-31-23-9-4-3-8-21(22)23;/h3-5,7-9,15,17,22H,6,10-14,16H2,1-2H3,(H2,25,26,27);1H
• InChIKey: RJTYKKDMVLCRRI-UHFFFAOYSA-N
• XLogP: 4.40
• TPSA: 76.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.46
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	2
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-(3,4-dihydro-2H-chromen-4-yl)-2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide?

The IUPAC name of 1-(3,4-dihydro-2H-chromen-4-yl)-2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide (CID 111907014) is 1-(3,4-dihydro-2H-chromen-4-yl)-2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide.

What is the SMILES notation for 1-(3,4-dihydro-2H-chromen-4-yl)-2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide?

The canonical SMILES for 1-(3,4-dihydro-2H-chromen-4-yl)-2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide is Cc1cc(C)n(CCC/N=C(\NCCc2ccco2)NC2CCOc3ccccc32)n1.I.

What is the InChIKey of 1-(3,4-dihydro-2H-chromen-4-yl)-2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide?

The InChIKey is RJTYKKDMVLCRRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N5O2.HI/c1-18-17-19(2)29(28-18)14-6-12-25-24(26-13-10-20-7-5-15-30-20)27-22-11-16-31-23-9-4-3-8-21(22)23;/h3-5,7-9,15,17,22H,6,10-14,16H2,1-2H3,(H2,25,26,27);1H.

What are the key properties of 1-(3,4-dihydro-2H-chromen-4-yl)-2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide?

1-(3,4-dihydro-2H-chromen-4-yl)-2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide has a molecular weight of 549.46 g/mol, XLogP of 4.40, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3,4-dihydro-2H-chromen-4-yl)-2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111907014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).