1-[2-(3-bromophenoxy)ethyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide

C17H25BrIN5O — CID 111951680

About 1-[2-(3-bromophenoxy)ethyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide

1-[2-(3-bromophenoxy)ethyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide (PubChem CID 111951680) has the molecular formula C17H25BrIN5O and a molecular weight of 522.23 g/mol. Its IUPAC name is 1-[2-(3-bromophenoxy)ethyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[2-(3-bromophenoxy)ethyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
• PubChem CID: 111951680
• Molecular Formula: C17H25BrIN5O
• Molecular Weight: 522.23 g/mol
• Exact Mass: 521.03
• IUPAC Name: 1-[2-(3-bromophenoxy)ethyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
• SMILES: C/N=C(/NCCOc1cccc(Br)c1)NCc1c(C)nn(C)c1C.I
• InChI: InChI=1S/C17H24BrN5O.HI/c1-12-16(13(2)23(4)22-12)11-21-17(19-3)20-8-9-24-15-7-5-6-14(18)10-15;/h5-7,10H,8-9,11H2,1-4H3,(H2,19,20,21);1H
• InChIKey: JOIBCBWRELZOEB-UHFFFAOYSA-N
• XLogP: 3.16
• TPSA: 63.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.23
LogP ≤ 5	3.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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-[2-(3-bromophenoxy)ethyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide?

The IUPAC name of 1-[2-(3-bromophenoxy)ethyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide (CID 111951680) is 1-[2-(3-bromophenoxy)ethyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide.

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

The canonical SMILES for 1-[2-(3-bromophenoxy)ethyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide is C/N=C(/NCCOc1cccc(Br)c1)NCc1c(C)nn(C)c1C.I.

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

The InChIKey is JOIBCBWRELZOEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24BrN5O.HI/c1-12-16(13(2)23(4)22-12)11-21-17(19-3)20-8-9-24-15-7-5-6-14(18)10-15;/h5-7,10H,8-9,11H2,1-4H3,(H2,19,20,21);1H.

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

1-[2-(3-bromophenoxy)ethyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide has a molecular weight of 522.23 g/mol, XLogP of 3.16, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(3-bromophenoxy)ethyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111951680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).