1-[3-[ethylsulfonyl(methyl)amino]propyl]-2-methyl-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine;hydroiodide

C19H30IN5O3S — CID 111590606

About 1-[3-[ethylsulfonyl(methyl)amino]propyl]-2-methyl-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine;hydroiodide

1-[3-[ethylsulfonyl(methyl)amino]propyl]-2-methyl-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine;hydroiodide (PubChem CID 111590606) has the molecular formula C19H30IN5O3S and a molecular weight of 535.45 g/mol. Its IUPAC name is 1-[3-[ethylsulfonyl(methyl)amino]propyl]-2-methyl-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[3-[ethylsulfonyl(methyl)amino]propyl]-2-methyl-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine;hydroiodide
• PubChem CID: 111590606
• Molecular Formula: C19H30IN5O3S
• Molecular Weight: 535.45 g/mol
• Exact Mass: 535.11
• IUPAC Name: 1-[3-[ethylsulfonyl(methyl)amino]propyl]-2-methyl-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine;hydroiodide
• SMILES: CCS(=O)(=O)N(C)CCCN/C(=N\C)NCc1coc(-c2ccc(C)cc2)n1.I
• InChI: InChI=1S/C19H29N5O3S.HI/c1-5-28(25,26)24(4)12-6-11-21-19(20-3)22-13-17-14-27-18(23-17)16-9-7-15(2)8-10-16;/h7-10,14H,5-6,11-13H2,1-4H3,(H2,20,21,22);1H
• InChIKey: MHBZXOJBXFJKKX-UHFFFAOYSA-N
• XLogP: 2.60
• TPSA: 99.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.45
LogP ≤ 5	2.60
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-[ethylsulfonyl(methyl)amino]propyl]-2-methyl-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine;hydroiodide?

The IUPAC name of 1-[3-[ethylsulfonyl(methyl)amino]propyl]-2-methyl-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine;hydroiodide (CID 111590606) is 1-[3-[ethylsulfonyl(methyl)amino]propyl]-2-methyl-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine;hydroiodide.

What is the SMILES notation for 1-[3-[ethylsulfonyl(methyl)amino]propyl]-2-methyl-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine;hydroiodide?

The canonical SMILES for 1-[3-[ethylsulfonyl(methyl)amino]propyl]-2-methyl-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine;hydroiodide is CCS(=O)(=O)N(C)CCCN/C(=N\C)NCc1coc(-c2ccc(C)cc2)n1.I.

What is the InChIKey of 1-[3-[ethylsulfonyl(methyl)amino]propyl]-2-methyl-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine;hydroiodide?

The InChIKey is MHBZXOJBXFJKKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N5O3S.HI/c1-5-28(25,26)24(4)12-6-11-21-19(20-3)22-13-17-14-27-18(23-17)16-9-7-15(2)8-10-16;/h7-10,14H,5-6,11-13H2,1-4H3,(H2,20,21,22);1H.

What are the key properties of 1-[3-[ethylsulfonyl(methyl)amino]propyl]-2-methyl-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine;hydroiodide?

1-[3-[ethylsulfonyl(methyl)amino]propyl]-2-methyl-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine;hydroiodide has a molecular weight of 535.45 g/mol, XLogP of 2.60, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[ethylsulfonyl(methyl)amino]propyl]-2-methyl-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111590606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).