1-[2-(4-bromophenyl)cyclopropyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide

C18H24BrIN4O — CID 111586448

About 1-[2-(4-bromophenyl)cyclopropyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide

1-[2-(4-bromophenyl)cyclopropyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide (PubChem CID 111586448) has the molecular formula C18H24BrIN4O and a molecular weight of 519.23 g/mol. Its IUPAC name is 1-[2-(4-bromophenyl)cyclopropyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[2-(4-bromophenyl)cyclopropyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
• PubChem CID: 111586448
• Molecular Formula: C18H24BrIN4O
• Molecular Weight: 519.23 g/mol
• Exact Mass: 518.02
• IUPAC Name: 1-[2-(4-bromophenyl)cyclopropyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
• SMILES: C/N=C(\NCc1cc(C(C)C)no1)NC1CC1c1ccc(Br)cc1.I
• InChI: InChI=1S/C18H23BrN4O.HI/c1-11(2)16-8-14(24-23-16)10-21-18(20-3)22-17-9-15(17)12-4-6-13(19)7-5-12;/h4-8,11,15,17H,9-10H2,1-3H3,(H2,20,21,22);1H
• InChIKey: DFCUWEXGWQPQIA-UHFFFAOYSA-N
• XLogP: 4.40
• TPSA: 62.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.23
LogP ≤ 5	4.40
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-(4-bromophenyl)cyclopropyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide?

The IUPAC name of 1-[2-(4-bromophenyl)cyclopropyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide (CID 111586448) is 1-[2-(4-bromophenyl)cyclopropyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide.

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

The canonical SMILES for 1-[2-(4-bromophenyl)cyclopropyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide is C/N=C(\NCc1cc(C(C)C)no1)NC1CC1c1ccc(Br)cc1.I.

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

The InChIKey is DFCUWEXGWQPQIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23BrN4O.HI/c1-11(2)16-8-14(24-23-16)10-21-18(20-3)22-17-9-15(17)12-4-6-13(19)7-5-12;/h4-8,11,15,17H,9-10H2,1-3H3,(H2,20,21,22);1H.

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

1-[2-(4-bromophenyl)cyclopropyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide has a molecular weight of 519.23 g/mol, XLogP of 4.40, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(4-bromophenyl)cyclopropyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111586448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).