1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-2-methylguanidine;hydroiodide

C22H30ClFIN5 — CID 109464033

About 1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-2-methylguanidine;hydroiodide

1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-2-methylguanidine;hydroiodide (PubChem CID 109464033) has the molecular formula C22H30ClFIN5 and a molecular weight of 545.87 g/mol. Its IUPAC name is 1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-2-methylguanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-2-methylguanidine;hydroiodide
• PubChem CID: 109464033
• Molecular Formula: C22H30ClFIN5
• Molecular Weight: 545.87 g/mol
• Exact Mass: 545.12
• IUPAC Name: 1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-2-methylguanidine;hydroiodide
• SMILES: C/N=C(\NCc1ccc(F)c(CN(C)C)c1)NC1CCN(c2cccc(Cl)c2)C1.I
• InChI: InChI=1S/C22H29ClFN5.HI/c1-25-22(26-13-16-7-8-21(24)17(11-16)14-28(2)3)27-19-9-10-29(15-19)20-6-4-5-18(23)12-20;/h4-8,11-12,19H,9-10,13-15H2,1-3H3,(H2,25,26,27);1H
• InChIKey: RXUAMKGBRYOLKE-UHFFFAOYSA-N
• XLogP: 4.10
• 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	545.87
LogP ≤ 5	4.10
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-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-2-methylguanidine;hydroiodide?

The IUPAC name of 1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-2-methylguanidine;hydroiodide (CID 109464033) is 1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-2-methylguanidine;hydroiodide.

What is the SMILES notation for 1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-2-methylguanidine;hydroiodide?

The canonical SMILES for 1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-2-methylguanidine;hydroiodide is C/N=C(\NCc1ccc(F)c(CN(C)C)c1)NC1CCN(c2cccc(Cl)c2)C1.I.

What is the InChIKey of 1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-2-methylguanidine;hydroiodide?

The InChIKey is RXUAMKGBRYOLKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29ClFN5.HI/c1-25-22(26-13-16-7-8-21(24)17(11-16)14-28(2)3)27-19-9-10-29(15-19)20-6-4-5-18(23)12-20;/h4-8,11-12,19H,9-10,13-15H2,1-3H3,(H2,25,26,27);1H.

What are the key properties of 1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-2-methylguanidine;hydroiodide?

1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-2-methylguanidine;hydroiodide has a molecular weight of 545.87 g/mol, XLogP of 4.10, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 109464033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).