1-[4-(3,5-dimethylpiperidin-1-yl)butyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylguanidine;hydroiodide

C21H41IN6 — CID 111280756

About 1-[4-(3,5-dimethylpiperidin-1-yl)butyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylguanidine;hydroiodide

1-[4-(3,5-dimethylpiperidin-1-yl)butyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylguanidine;hydroiodide (PubChem CID 111280756) has the molecular formula C21H41IN6 and a molecular weight of 504.51 g/mol. Its IUPAC name is 1-[4-(3,5-dimethylpiperidin-1-yl)butyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylguanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[4-(3,5-dimethylpiperidin-1-yl)butyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylguanidine;hydroiodide
• PubChem CID: 111280756
• Molecular Formula: C21H41IN6
• Molecular Weight: 504.51 g/mol
• Exact Mass: 504.24
• IUPAC Name: 1-[4-(3,5-dimethylpiperidin-1-yl)butyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylguanidine;hydroiodide
• SMILES: C/N=C(/NCCCCN1CC(C)CC(C)C1)NCCCn1nc(C)cc1C.I
• InChI: InChI=1S/C21H40N6.HI/c1-17-13-18(2)16-26(15-17)11-7-6-9-23-21(22-5)24-10-8-12-27-20(4)14-19(3)25-27;/h14,17-18H,6-13,15-16H2,1-5H3,(H2,22,23,24);1H
• InChIKey: XVSFLSVTWRQQFI-UHFFFAOYSA-N
• XLogP: 3.43
• TPSA: 57.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.51
LogP ≤ 5	3.43
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-[4-(3,5-dimethylpiperidin-1-yl)butyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylguanidine;hydroiodide?

The IUPAC name of 1-[4-(3,5-dimethylpiperidin-1-yl)butyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylguanidine;hydroiodide (CID 111280756) is 1-[4-(3,5-dimethylpiperidin-1-yl)butyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylguanidine;hydroiodide.

What is the SMILES notation for 1-[4-(3,5-dimethylpiperidin-1-yl)butyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylguanidine;hydroiodide?

The canonical SMILES for 1-[4-(3,5-dimethylpiperidin-1-yl)butyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylguanidine;hydroiodide is C/N=C(/NCCCCN1CC(C)CC(C)C1)NCCCn1nc(C)cc1C.I.

What is the InChIKey of 1-[4-(3,5-dimethylpiperidin-1-yl)butyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylguanidine;hydroiodide?

The InChIKey is XVSFLSVTWRQQFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H40N6.HI/c1-17-13-18(2)16-26(15-17)11-7-6-9-23-21(22-5)24-10-8-12-27-20(4)14-19(3)25-27;/h14,17-18H,6-13,15-16H2,1-5H3,(H2,22,23,24);1H.

What are the key properties of 1-[4-(3,5-dimethylpiperidin-1-yl)butyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylguanidine;hydroiodide?

1-[4-(3,5-dimethylpiperidin-1-yl)butyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylguanidine;hydroiodide has a molecular weight of 504.51 g/mol, XLogP of 3.43, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(3,5-dimethylpiperidin-1-yl)butyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111280756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).