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

C24H41FIN5 — CID 111986960

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

1-[2-(3-fluorophenyl)-2-methylpropyl]-2-methyl-3-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]guanidine;hydroiodide (PubChem CID 111986960) has the molecular formula C24H41FIN5 and a molecular weight of 545.53 g/mol. Its IUPAC name is 1-[2-(3-fluorophenyl)-2-methylpropyl]-2-methyl-3-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[2-(3-fluorophenyl)-2-methylpropyl]-2-methyl-3-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]guanidine;hydroiodide
• PubChem CID: 111986960
• Molecular Formula: C24H41FIN5
• Molecular Weight: 545.53 g/mol
• Exact Mass: 545.24
• IUPAC Name: 1-[2-(3-fluorophenyl)-2-methylpropyl]-2-methyl-3-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]guanidine;hydroiodide
• SMILES: C/N=C(\NCC(C)(C)c1cccc(F)c1)NCC1(N2CCCCC2)CCN(C)CC1.I
• InChI: InChI=1S/C24H40FN5.HI/c1-23(2,20-9-8-10-21(25)17-20)18-27-22(26-3)28-19-24(11-15-29(4)16-12-24)30-13-6-5-7-14-30;/h8-10,17H,5-7,11-16,18-19H2,1-4H3,(H2,26,27,28);1H
• InChIKey: MHDCRBPDZXKYTK-UHFFFAOYSA-N
• XLogP: 3.84
• TPSA: 42.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.53
LogP ≤ 5	3.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

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-(3-fluorophenyl)-2-methylpropyl]-2-methyl-3-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]guanidine;hydroiodide?

The IUPAC name of 1-[2-(3-fluorophenyl)-2-methylpropyl]-2-methyl-3-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]guanidine;hydroiodide (CID 111986960) is 1-[2-(3-fluorophenyl)-2-methylpropyl]-2-methyl-3-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]guanidine;hydroiodide.

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

The canonical SMILES for 1-[2-(3-fluorophenyl)-2-methylpropyl]-2-methyl-3-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]guanidine;hydroiodide is C/N=C(\NCC(C)(C)c1cccc(F)c1)NCC1(N2CCCCC2)CCN(C)CC1.I.

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

The InChIKey is MHDCRBPDZXKYTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H40FN5.HI/c1-23(2,20-9-8-10-21(25)17-20)18-27-22(26-3)28-19-24(11-15-29(4)16-12-24)30-13-6-5-7-14-30;/h8-10,17H,5-7,11-16,18-19H2,1-4H3,(H2,26,27,28);1H.

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

1-[2-(3-fluorophenyl)-2-methylpropyl]-2-methyl-3-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]guanidine;hydroiodide has a molecular weight of 545.53 g/mol, XLogP of 3.84, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(3-fluorophenyl)-2-methylpropyl]-2-methyl-3-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111986960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).