1-[2-(4-bromophenoxy)ethyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylguanidine;hydroiodide

C18H27BrIN5O — CID 111278524

About 1-[2-(4-bromophenoxy)ethyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylguanidine;hydroiodide

1-[2-(4-bromophenoxy)ethyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylguanidine;hydroiodide (PubChem CID 111278524) has the molecular formula C18H27BrIN5O and a molecular weight of 536.26 g/mol. Its IUPAC name is 1-[2-(4-bromophenoxy)ethyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylguanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[2-(4-bromophenoxy)ethyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylguanidine;hydroiodide
• PubChem CID: 111278524
• Molecular Formula: C18H27BrIN5O
• Molecular Weight: 536.26 g/mol
• Exact Mass: 535.04
• IUPAC Name: 1-[2-(4-bromophenoxy)ethyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylguanidine;hydroiodide
• SMILES: C/N=C(\NCCCn1nc(C)cc1C)NCCOc1ccc(Br)cc1.I
• InChI: InChI=1S/C18H26BrN5O.HI/c1-14-13-15(2)24(23-14)11-4-9-21-18(20-3)22-10-12-25-17-7-5-16(19)6-8-17;/h5-8,13H,4,9-12H2,1-3H3,(H2,20,21,22);1H
• InChIKey: QHMPBECLCPIAPP-UHFFFAOYSA-N
• XLogP: 3.51
• TPSA: 63.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.26
LogP ≤ 5	3.51
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-(4-bromophenoxy)ethyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylguanidine;hydroiodide?

The IUPAC name of 1-[2-(4-bromophenoxy)ethyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylguanidine;hydroiodide (CID 111278524) is 1-[2-(4-bromophenoxy)ethyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylguanidine;hydroiodide.

What is the SMILES notation for 1-[2-(4-bromophenoxy)ethyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylguanidine;hydroiodide?

The canonical SMILES for 1-[2-(4-bromophenoxy)ethyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylguanidine;hydroiodide is C/N=C(\NCCCn1nc(C)cc1C)NCCOc1ccc(Br)cc1.I.

What is the InChIKey of 1-[2-(4-bromophenoxy)ethyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylguanidine;hydroiodide?

The InChIKey is QHMPBECLCPIAPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26BrN5O.HI/c1-14-13-15(2)24(23-14)11-4-9-21-18(20-3)22-10-12-25-17-7-5-16(19)6-8-17;/h5-8,13H,4,9-12H2,1-3H3,(H2,20,21,22);1H.

What are the key properties of 1-[2-(4-bromophenoxy)ethyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylguanidine;hydroiodide?

1-[2-(4-bromophenoxy)ethyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylguanidine;hydroiodide has a molecular weight of 536.26 g/mol, XLogP of 3.51, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(4-bromophenoxy)ethyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111278524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).