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

C20H29BrIN5 — CID 111952940

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

1-[[1-(3-bromophenyl)cyclobutyl]methyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide (PubChem CID 111952940) has the molecular formula C20H29BrIN5 and a molecular weight of 546.30 g/mol. Its IUPAC name is 1-[[1-(3-bromophenyl)cyclobutyl]methyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[[1-(3-bromophenyl)cyclobutyl]methyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
• PubChem CID: 111952940
• Molecular Formula: C20H29BrIN5
• Molecular Weight: 546.30 g/mol
• Exact Mass: 545.07
• IUPAC Name: 1-[[1-(3-bromophenyl)cyclobutyl]methyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
• SMILES: C/N=C(\NCc1c(C)nn(C)c1C)NCC1(c2cccc(Br)c2)CCC1.I
• InChI: InChI=1S/C20H28BrN5.HI/c1-14-18(15(2)26(4)25-14)12-23-19(22-3)24-13-20(9-6-10-20)16-7-5-8-17(21)11-16;/h5,7-8,11H,6,9-10,12-13H2,1-4H3,(H2,22,23,24);1H
• InChIKey: CBZAYYDNYTVUEE-UHFFFAOYSA-N
• XLogP: 4.20
• TPSA: 54.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.30
LogP ≤ 5	4.20
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-bromophenyl)cyclobutyl]methyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide?

The IUPAC name of 1-[[1-(3-bromophenyl)cyclobutyl]methyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide (CID 111952940) is 1-[[1-(3-bromophenyl)cyclobutyl]methyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide.

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

The canonical SMILES for 1-[[1-(3-bromophenyl)cyclobutyl]methyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide is C/N=C(\NCc1c(C)nn(C)c1C)NCC1(c2cccc(Br)c2)CCC1.I.

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

The InChIKey is CBZAYYDNYTVUEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28BrN5.HI/c1-14-18(15(2)26(4)25-14)12-23-19(22-3)24-13-20(9-6-10-20)16-7-5-8-17(21)11-16;/h5,7-8,11H,6,9-10,12-13H2,1-4H3,(H2,22,23,24);1H.

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

1-[[1-(3-bromophenyl)cyclobutyl]methyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide has a molecular weight of 546.30 g/mol, XLogP of 4.20, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[1-(3-bromophenyl)cyclobutyl]methyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111952940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).