1-[2-(2,5-difluorophenyl)ethyl]-2-methyl-3-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]guanidine;hydroiodide

C22H36F2IN5 — CID 111990276

About 1-[2-(2,5-difluorophenyl)ethyl]-2-methyl-3-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]guanidine;hydroiodide

1-[2-(2,5-difluorophenyl)ethyl]-2-methyl-3-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]guanidine;hydroiodide (PubChem CID 111990276) has the molecular formula C22H36F2IN5 and a molecular weight of 535.47 g/mol. Its IUPAC name is 1-[2-(2,5-difluorophenyl)ethyl]-2-methyl-3-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[2-(2,5-difluorophenyl)ethyl]-2-methyl-3-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]guanidine;hydroiodide
• PubChem CID: 111990276
• Molecular Formula: C22H36F2IN5
• Molecular Weight: 535.47 g/mol
• Exact Mass: 535.20
• IUPAC Name: 1-[2-(2,5-difluorophenyl)ethyl]-2-methyl-3-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]guanidine;hydroiodide
• SMILES: C/N=C(\NCCc1cc(F)ccc1F)NCC1(N2CCCCC2)CCN(C)CC1.I
• InChI: InChI=1S/C22H35F2N5.HI/c1-25-21(26-11-8-18-16-19(23)6-7-20(18)24)27-17-22(9-14-28(2)15-10-22)29-12-4-3-5-13-29;/h6-7,16H,3-5,8-15,17H2,1-2H3,(H2,25,26,27);1H
• InChIKey: LAZXZJBKBLRQAX-UHFFFAOYSA-N
• XLogP: 3.24
• TPSA: 42.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.47
LogP ≤ 5	3.24
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-(2,5-difluorophenyl)ethyl]-2-methyl-3-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]guanidine;hydroiodide?

The IUPAC name of 1-[2-(2,5-difluorophenyl)ethyl]-2-methyl-3-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]guanidine;hydroiodide (CID 111990276) is 1-[2-(2,5-difluorophenyl)ethyl]-2-methyl-3-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]guanidine;hydroiodide.

What is the SMILES notation for 1-[2-(2,5-difluorophenyl)ethyl]-2-methyl-3-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]guanidine;hydroiodide?

The canonical SMILES for 1-[2-(2,5-difluorophenyl)ethyl]-2-methyl-3-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]guanidine;hydroiodide is C/N=C(\NCCc1cc(F)ccc1F)NCC1(N2CCCCC2)CCN(C)CC1.I.

What is the InChIKey of 1-[2-(2,5-difluorophenyl)ethyl]-2-methyl-3-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]guanidine;hydroiodide?

The InChIKey is LAZXZJBKBLRQAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35F2N5.HI/c1-25-21(26-11-8-18-16-19(23)6-7-20(18)24)27-17-22(9-14-28(2)15-10-22)29-12-4-3-5-13-29;/h6-7,16H,3-5,8-15,17H2,1-2H3,(H2,25,26,27);1H.

What are the key properties of 1-[2-(2,5-difluorophenyl)ethyl]-2-methyl-3-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]guanidine;hydroiodide?

1-[2-(2,5-difluorophenyl)ethyl]-2-methyl-3-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]guanidine;hydroiodide has a molecular weight of 535.47 g/mol, XLogP of 3.24, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(2,5-difluorophenyl)ethyl]-2-methyl-3-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111990276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).