1-[(2-methoxy-3-pyridinyl)methyl]-2-methyl-3-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]guanidine;hydroiodide

C21H32IN5OS — CID 111323595

About 1-[(2-methoxy-3-pyridinyl)methyl]-2-methyl-3-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]guanidine;hydroiodide

1-[(2-methoxy-3-pyridinyl)methyl]-2-methyl-3-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]guanidine;hydroiodide (PubChem CID 111323595) has the molecular formula C21H32IN5OS and a molecular weight of 529.49 g/mol. Its IUPAC name is 1-[(2-methoxy-3-pyridinyl)methyl]-2-methyl-3-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[(2-methoxy-3-pyridinyl)methyl]-2-methyl-3-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]guanidine;hydroiodide
• PubChem CID: 111323595
• Molecular Formula: C21H32IN5OS
• Molecular Weight: 529.49 g/mol
• Exact Mass: 529.14
• IUPAC Name: 1-[(2-methoxy-3-pyridinyl)methyl]-2-methyl-3-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]guanidine;hydroiodide
• SMILES: C/N=C(\NCc1cccnc1OC)NCC(c1cccs1)N1CCC(C)CC1.I
• InChI: InChI=1S/C21H31N5OS.HI/c1-16-8-11-26(12-9-16)18(19-7-5-13-28-19)15-25-21(22-2)24-14-17-6-4-10-23-20(17)27-3;/h4-7,10,13,16,18H,8-9,11-12,14-15H2,1-3H3,(H2,22,24,25);1H
• InChIKey: NYTJIDWGRIJAQL-UHFFFAOYSA-N
• XLogP: 3.91
• TPSA: 61.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.49
LogP ≤ 5	3.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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-[(2-methoxy-3-pyridinyl)methyl]-2-methyl-3-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]guanidine;hydroiodide?

The IUPAC name of 1-[(2-methoxy-3-pyridinyl)methyl]-2-methyl-3-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]guanidine;hydroiodide (CID 111323595) is 1-[(2-methoxy-3-pyridinyl)methyl]-2-methyl-3-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]guanidine;hydroiodide.

What is the SMILES notation for 1-[(2-methoxy-3-pyridinyl)methyl]-2-methyl-3-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]guanidine;hydroiodide?

The canonical SMILES for 1-[(2-methoxy-3-pyridinyl)methyl]-2-methyl-3-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]guanidine;hydroiodide is C/N=C(\NCc1cccnc1OC)NCC(c1cccs1)N1CCC(C)CC1.I.

What is the InChIKey of 1-[(2-methoxy-3-pyridinyl)methyl]-2-methyl-3-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]guanidine;hydroiodide?

The InChIKey is NYTJIDWGRIJAQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N5OS.HI/c1-16-8-11-26(12-9-16)18(19-7-5-13-28-19)15-25-21(22-2)24-14-17-6-4-10-23-20(17)27-3;/h4-7,10,13,16,18H,8-9,11-12,14-15H2,1-3H3,(H2,22,24,25);1H.

What are the key properties of 1-[(2-methoxy-3-pyridinyl)methyl]-2-methyl-3-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]guanidine;hydroiodide?

1-[(2-methoxy-3-pyridinyl)methyl]-2-methyl-3-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]guanidine;hydroiodide has a molecular weight of 529.49 g/mol, XLogP of 3.91, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2-methoxy-3-pyridinyl)methyl]-2-methyl-3-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]guanidine;hydroiodide is sourced from PubChem (CID 111323595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).