1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[[2-(propoxymethyl)phenyl]methyl]guanidine;hydroiodide

C22H36IN5O — CID 111280968

About 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[[2-(propoxymethyl)phenyl]methyl]guanidine;hydroiodide

1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[[2-(propoxymethyl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111280968) has the molecular formula C22H36IN5O and a molecular weight of 513.47 g/mol. Its IUPAC name is 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[[2-(propoxymethyl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[[2-(propoxymethyl)phenyl]methyl]guanidine;hydroiodide
• PubChem CID: 111280968
• Molecular Formula: C22H36IN5O
• Molecular Weight: 513.47 g/mol
• Exact Mass: 513.20
• IUPAC Name: 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[[2-(propoxymethyl)phenyl]methyl]guanidine;hydroiodide
• SMILES: CCCOCc1ccccc1C/N=C(\NCC)NCCCn1nc(C)cc1C.I
• InChI: InChI=1S/C22H35N5O.HI/c1-5-14-28-17-21-11-8-7-10-20(21)16-25-22(23-6-2)24-12-9-13-27-19(4)15-18(3)26-27;/h7-8,10-11,15H,5-6,9,12-14,16-17H2,1-4H3,(H2,23,24,25);1H
• InChIKey: IPVRDMULXNEXDT-UHFFFAOYSA-N
• XLogP: 4.19
• TPSA: 63.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.47
LogP ≤ 5	4.19
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 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[[2-(propoxymethyl)phenyl]methyl]guanidine;hydroiodide?

The IUPAC name of 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[[2-(propoxymethyl)phenyl]methyl]guanidine;hydroiodide (CID 111280968) is 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[[2-(propoxymethyl)phenyl]methyl]guanidine;hydroiodide.

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

The canonical SMILES for 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[[2-(propoxymethyl)phenyl]methyl]guanidine;hydroiodide is CCCOCc1ccccc1C/N=C(\NCC)NCCCn1nc(C)cc1C.I.

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

The InChIKey is IPVRDMULXNEXDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35N5O.HI/c1-5-14-28-17-21-11-8-7-10-20(21)16-25-22(23-6-2)24-12-9-13-27-19(4)15-18(3)26-27;/h7-8,10-11,15H,5-6,9,12-14,16-17H2,1-4H3,(H2,23,24,25);1H.

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

1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[[2-(propoxymethyl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 513.47 g/mol, XLogP of 4.19, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[[2-(propoxymethyl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111280968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).