2-methyl-1-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide

C21H37IN6 — CID 111497406

About 2-methyl-1-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide

2-methyl-1-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide (PubChem CID 111497406) has the molecular formula C21H37IN6 and a molecular weight of 500.47 g/mol. Its IUPAC name is 2-methyl-1-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-methyl-1-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
• PubChem CID: 111497406
• Molecular Formula: C21H37IN6
• Molecular Weight: 500.47 g/mol
• Exact Mass: 500.21
• IUPAC Name: 2-methyl-1-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
• SMILES: C/N=C(\NCCc1ccccn1)NCC1(N2CCCCC2)CCN(C)CC1.I
• InChI: InChI=1S/C21H36N6.HI/c1-22-20(24-13-9-19-8-4-5-12-23-19)25-18-21(10-16-26(2)17-11-21)27-14-6-3-7-15-27;/h4-5,8,12H,3,6-7,9-11,13-18H2,1-2H3,(H2,22,24,25);1H
• InChIKey: TVGKTVGDFRFPFN-UHFFFAOYSA-N
• XLogP: 2.36
• TPSA: 55.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.47
LogP ≤ 5	2.36
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 2-methyl-1-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide?

The IUPAC name of 2-methyl-1-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide (CID 111497406) is 2-methyl-1-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide.

What is the SMILES notation for 2-methyl-1-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide?

The canonical SMILES for 2-methyl-1-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide is C/N=C(\NCCc1ccccn1)NCC1(N2CCCCC2)CCN(C)CC1.I.

What is the InChIKey of 2-methyl-1-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide?

The InChIKey is TVGKTVGDFRFPFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36N6.HI/c1-22-20(24-13-9-19-8-4-5-12-23-19)25-18-21(10-16-26(2)17-11-21)27-14-6-3-7-15-27;/h4-5,8,12H,3,6-7,9-11,13-18H2,1-2H3,(H2,22,24,25);1H.

What are the key properties of 2-methyl-1-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide?

2-methyl-1-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide has a molecular weight of 500.47 g/mol, XLogP of 2.36, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-1-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111497406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).