1-[[1-(3-chlorophenyl)cyclopropyl]methyl]-3-[2-(2,6-dimethylmorpholin-4-yl)sulfonylethyl]-2-methylguanidine;hydroiodide

C20H32ClIN4O3S — CID 111639927

About 1-[[1-(3-chlorophenyl)cyclopropyl]methyl]-3-[2-(2,6-dimethylmorpholin-4-yl)sulfonylethyl]-2-methylguanidine;hydroiodide

1-[[1-(3-chlorophenyl)cyclopropyl]methyl]-3-[2-(2,6-dimethylmorpholin-4-yl)sulfonylethyl]-2-methylguanidine;hydroiodide (PubChem CID 111639927) has the molecular formula C20H32ClIN4O3S and a molecular weight of 570.93 g/mol. Its IUPAC name is 1-[[1-(3-chlorophenyl)cyclopropyl]methyl]-3-[2-(2,6-dimethylmorpholin-4-yl)sulfonylethyl]-2-methylguanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[[1-(3-chlorophenyl)cyclopropyl]methyl]-3-[2-(2,6-dimethylmorpholin-4-yl)sulfonylethyl]-2-methylguanidine;hydroiodide
• PubChem CID: 111639927
• Molecular Formula: C20H32ClIN4O3S
• Molecular Weight: 570.93 g/mol
• Exact Mass: 570.09
• IUPAC Name: 1-[[1-(3-chlorophenyl)cyclopropyl]methyl]-3-[2-(2,6-dimethylmorpholin-4-yl)sulfonylethyl]-2-methylguanidine;hydroiodide
• SMILES: C/N=C(/NCCS(=O)(=O)N1CC(C)OC(C)C1)NCC1(c2cccc(Cl)c2)CC1.I
• InChI: InChI=1S/C20H31ClN4O3S.HI/c1-15-12-25(13-16(2)28-15)29(26,27)10-9-23-19(22-3)24-14-20(7-8-20)17-5-4-6-18(21)11-17;/h4-6,11,15-16H,7-10,12-14H2,1-3H3,(H2,22,23,24);1H
• InChIKey: VJOGGDVJXMEFHZ-UHFFFAOYSA-N
• XLogP: 2.59
• TPSA: 83.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	570.93
LogP ≤ 5	2.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'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-[[1-(3-chlorophenyl)cyclopropyl]methyl]-3-[2-(2,6-dimethylmorpholin-4-yl)sulfonylethyl]-2-methylguanidine;hydroiodide?

The IUPAC name of 1-[[1-(3-chlorophenyl)cyclopropyl]methyl]-3-[2-(2,6-dimethylmorpholin-4-yl)sulfonylethyl]-2-methylguanidine;hydroiodide (CID 111639927) is 1-[[1-(3-chlorophenyl)cyclopropyl]methyl]-3-[2-(2,6-dimethylmorpholin-4-yl)sulfonylethyl]-2-methylguanidine;hydroiodide.

What is the SMILES notation for 1-[[1-(3-chlorophenyl)cyclopropyl]methyl]-3-[2-(2,6-dimethylmorpholin-4-yl)sulfonylethyl]-2-methylguanidine;hydroiodide?

The canonical SMILES for 1-[[1-(3-chlorophenyl)cyclopropyl]methyl]-3-[2-(2,6-dimethylmorpholin-4-yl)sulfonylethyl]-2-methylguanidine;hydroiodide is C/N=C(/NCCS(=O)(=O)N1CC(C)OC(C)C1)NCC1(c2cccc(Cl)c2)CC1.I.

What is the InChIKey of 1-[[1-(3-chlorophenyl)cyclopropyl]methyl]-3-[2-(2,6-dimethylmorpholin-4-yl)sulfonylethyl]-2-methylguanidine;hydroiodide?

The InChIKey is VJOGGDVJXMEFHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31ClN4O3S.HI/c1-15-12-25(13-16(2)28-15)29(26,27)10-9-23-19(22-3)24-14-20(7-8-20)17-5-4-6-18(21)11-17;/h4-6,11,15-16H,7-10,12-14H2,1-3H3,(H2,22,23,24);1H.

What are the key properties of 1-[[1-(3-chlorophenyl)cyclopropyl]methyl]-3-[2-(2,6-dimethylmorpholin-4-yl)sulfonylethyl]-2-methylguanidine;hydroiodide?

1-[[1-(3-chlorophenyl)cyclopropyl]methyl]-3-[2-(2,6-dimethylmorpholin-4-yl)sulfonylethyl]-2-methylguanidine;hydroiodide has a molecular weight of 570.93 g/mol, XLogP of 2.59, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[1-(3-chlorophenyl)cyclopropyl]methyl]-3-[2-(2,6-dimethylmorpholin-4-yl)sulfonylethyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111639927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).