1-[1-(2-bromophenyl)pyrrolidin-3-yl]-2-methyl-3-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide

C20H30BrIN6O — CID 111922666

About 1-[1-(2-bromophenyl)pyrrolidin-3-yl]-2-methyl-3-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide

1-[1-(2-bromophenyl)pyrrolidin-3-yl]-2-methyl-3-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide (PubChem CID 111922666) has the molecular formula C20H30BrIN6O and a molecular weight of 577.31 g/mol. Its IUPAC name is 1-[1-(2-bromophenyl)pyrrolidin-3-yl]-2-methyl-3-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[1-(2-bromophenyl)pyrrolidin-3-yl]-2-methyl-3-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide
• PubChem CID: 111922666
• Molecular Formula: C20H30BrIN6O
• Molecular Weight: 577.31 g/mol
• Exact Mass: 576.07
• IUPAC Name: 1-[1-(2-bromophenyl)pyrrolidin-3-yl]-2-methyl-3-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide
• SMILES: C/N=C(\NCCCc1nc(C(C)C)no1)NC1CCN(c2ccccc2Br)C1.I
• InChI: InChI=1S/C20H29BrN6O.HI/c1-14(2)19-25-18(28-26-19)9-6-11-23-20(22-3)24-15-10-12-27(13-15)17-8-5-4-7-16(17)21;/h4-5,7-8,14-15H,6,9-13H2,1-3H3,(H2,22,23,24);1H
• InChIKey: SODGUPAJENOLPU-UHFFFAOYSA-N
• XLogP: 3.95
• TPSA: 78.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.31
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'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-[1-(2-bromophenyl)pyrrolidin-3-yl]-2-methyl-3-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide?

The IUPAC name of 1-[1-(2-bromophenyl)pyrrolidin-3-yl]-2-methyl-3-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide (CID 111922666) is 1-[1-(2-bromophenyl)pyrrolidin-3-yl]-2-methyl-3-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide.

What is the SMILES notation for 1-[1-(2-bromophenyl)pyrrolidin-3-yl]-2-methyl-3-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide?

The canonical SMILES for 1-[1-(2-bromophenyl)pyrrolidin-3-yl]-2-methyl-3-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide is C/N=C(\NCCCc1nc(C(C)C)no1)NC1CCN(c2ccccc2Br)C1.I.

What is the InChIKey of 1-[1-(2-bromophenyl)pyrrolidin-3-yl]-2-methyl-3-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide?

The InChIKey is SODGUPAJENOLPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29BrN6O.HI/c1-14(2)19-25-18(28-26-19)9-6-11-23-20(22-3)24-15-10-12-27(13-15)17-8-5-4-7-16(17)21;/h4-5,7-8,14-15H,6,9-13H2,1-3H3,(H2,22,23,24);1H.

What are the key properties of 1-[1-(2-bromophenyl)pyrrolidin-3-yl]-2-methyl-3-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide?

1-[1-(2-bromophenyl)pyrrolidin-3-yl]-2-methyl-3-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide has a molecular weight of 577.31 g/mol, XLogP of 3.95, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-(2-bromophenyl)pyrrolidin-3-yl]-2-methyl-3-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111922666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).