1-[(2,5-difluorophenyl)methyl]-3-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-2-methylguanidine;hydroiodide

C23H32F2IN5O — CID 111902616

About 1-[(2,5-difluorophenyl)methyl]-3-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-2-methylguanidine;hydroiodide

1-[(2,5-difluorophenyl)methyl]-3-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-2-methylguanidine;hydroiodide (PubChem CID 111902616) has the molecular formula C23H32F2IN5O and a molecular weight of 559.44 g/mol. Its IUPAC name is 1-[(2,5-difluorophenyl)methyl]-3-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-2-methylguanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[(2,5-difluorophenyl)methyl]-3-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-2-methylguanidine;hydroiodide
• PubChem CID: 111902616
• Molecular Formula: C23H32F2IN5O
• Molecular Weight: 559.44 g/mol
• Exact Mass: 559.16
• IUPAC Name: 1-[(2,5-difluorophenyl)methyl]-3-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-2-methylguanidine;hydroiodide
• SMILES: C/N=C(\NCCCN1CCN(c2ccc(OC)cc2)CC1)NCc1cc(F)ccc1F.I
• InChI: InChI=1S/C23H31F2N5O.HI/c1-26-23(28-17-18-16-19(24)4-9-22(18)25)27-10-3-11-29-12-14-30(15-13-29)20-5-7-21(31-2)8-6-20;/h4-9,16H,3,10-15,17H2,1-2H3,(H2,26,27,28);1H
• InChIKey: KICNPWDAABNIRT-UHFFFAOYSA-N
• XLogP: 3.47
• TPSA: 52.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.44
LogP ≤ 5	3.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'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-[(2,5-difluorophenyl)methyl]-3-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-2-methylguanidine;hydroiodide?

The IUPAC name of 1-[(2,5-difluorophenyl)methyl]-3-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-2-methylguanidine;hydroiodide (CID 111902616) is 1-[(2,5-difluorophenyl)methyl]-3-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-2-methylguanidine;hydroiodide.

What is the SMILES notation for 1-[(2,5-difluorophenyl)methyl]-3-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-2-methylguanidine;hydroiodide?

The canonical SMILES for 1-[(2,5-difluorophenyl)methyl]-3-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-2-methylguanidine;hydroiodide is C/N=C(\NCCCN1CCN(c2ccc(OC)cc2)CC1)NCc1cc(F)ccc1F.I.

What is the InChIKey of 1-[(2,5-difluorophenyl)methyl]-3-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-2-methylguanidine;hydroiodide?

The InChIKey is KICNPWDAABNIRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31F2N5O.HI/c1-26-23(28-17-18-16-19(24)4-9-22(18)25)27-10-3-11-29-12-14-30(15-13-29)20-5-7-21(31-2)8-6-20;/h4-9,16H,3,10-15,17H2,1-2H3,(H2,26,27,28);1H.

What are the key properties of 1-[(2,5-difluorophenyl)methyl]-3-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-2-methylguanidine;hydroiodide?

1-[(2,5-difluorophenyl)methyl]-3-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-2-methylguanidine;hydroiodide has a molecular weight of 559.44 g/mol, XLogP of 3.47, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2,5-difluorophenyl)methyl]-3-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111902616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).