1-(1-benzyl-2-methylpiperidin-4-yl)-3-[(1,1-dioxothiolan-3-yl)methyl]-2-methylguanidine;hydroiodide

C20H33IN4O2S — CID 109457277

About 1-(1-benzyl-2-methylpiperidin-4-yl)-3-[(1,1-dioxothiolan-3-yl)methyl]-2-methylguanidine;hydroiodide

1-(1-benzyl-2-methylpiperidin-4-yl)-3-[(1,1-dioxothiolan-3-yl)methyl]-2-methylguanidine;hydroiodide (PubChem CID 109457277) has the molecular formula C20H33IN4O2S and a molecular weight of 520.48 g/mol. Its IUPAC name is 1-(1-benzyl-2-methylpiperidin-4-yl)-3-[(1,1-dioxothiolan-3-yl)methyl]-2-methylguanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-(1-benzyl-2-methylpiperidin-4-yl)-3-[(1,1-dioxothiolan-3-yl)methyl]-2-methylguanidine;hydroiodide
• PubChem CID: 109457277
• Molecular Formula: C20H33IN4O2S
• Molecular Weight: 520.48 g/mol
• Exact Mass: 520.14
• IUPAC Name: 1-(1-benzyl-2-methylpiperidin-4-yl)-3-[(1,1-dioxothiolan-3-yl)methyl]-2-methylguanidine;hydroiodide
• SMILES: C/N=C(\NCC1CCS(=O)(=O)C1)NC1CCN(Cc2ccccc2)C(C)C1.I
• InChI: InChI=1S/C20H32N4O2S.HI/c1-16-12-19(8-10-24(16)14-17-6-4-3-5-7-17)23-20(21-2)22-13-18-9-11-27(25,26)15-18;/h3-7,16,18-19H,8-15H2,1-2H3,(H2,21,22,23);1H
• InChIKey: VEKINHPFDVIBNM-UHFFFAOYSA-N
• XLogP: 2.26
• TPSA: 73.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.48
LogP ≤ 5	2.26
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-benzyl-2-methylpiperidin-4-yl)-3-[(1,1-dioxothiolan-3-yl)methyl]-2-methylguanidine;hydroiodide?

The IUPAC name of 1-(1-benzyl-2-methylpiperidin-4-yl)-3-[(1,1-dioxothiolan-3-yl)methyl]-2-methylguanidine;hydroiodide (CID 109457277) is 1-(1-benzyl-2-methylpiperidin-4-yl)-3-[(1,1-dioxothiolan-3-yl)methyl]-2-methylguanidine;hydroiodide.

What is the SMILES notation for 1-(1-benzyl-2-methylpiperidin-4-yl)-3-[(1,1-dioxothiolan-3-yl)methyl]-2-methylguanidine;hydroiodide?

The canonical SMILES for 1-(1-benzyl-2-methylpiperidin-4-yl)-3-[(1,1-dioxothiolan-3-yl)methyl]-2-methylguanidine;hydroiodide is C/N=C(\NCC1CCS(=O)(=O)C1)NC1CCN(Cc2ccccc2)C(C)C1.I.

What is the InChIKey of 1-(1-benzyl-2-methylpiperidin-4-yl)-3-[(1,1-dioxothiolan-3-yl)methyl]-2-methylguanidine;hydroiodide?

The InChIKey is VEKINHPFDVIBNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N4O2S.HI/c1-16-12-19(8-10-24(16)14-17-6-4-3-5-7-17)23-20(21-2)22-13-18-9-11-27(25,26)15-18;/h3-7,16,18-19H,8-15H2,1-2H3,(H2,21,22,23);1H.

What are the key properties of 1-(1-benzyl-2-methylpiperidin-4-yl)-3-[(1,1-dioxothiolan-3-yl)methyl]-2-methylguanidine;hydroiodide?

1-(1-benzyl-2-methylpiperidin-4-yl)-3-[(1,1-dioxothiolan-3-yl)methyl]-2-methylguanidine;hydroiodide has a molecular weight of 520.48 g/mol, XLogP of 2.26, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1-benzyl-2-methylpiperidin-4-yl)-3-[(1,1-dioxothiolan-3-yl)methyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 109457277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).