1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-[(4-methoxyphenyl)methyl]-3-(4-phenylbutan-2-yl)guanidine;hydroiodide

C24H33IN6O — CID 111767848

About 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-[(4-methoxyphenyl)methyl]-3-(4-phenylbutan-2-yl)guanidine;hydroiodide

1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-[(4-methoxyphenyl)methyl]-3-(4-phenylbutan-2-yl)guanidine;hydroiodide (PubChem CID 111767848) has the molecular formula C24H33IN6O and a molecular weight of 548.47 g/mol. Its IUPAC name is 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-[(4-methoxyphenyl)methyl]-3-(4-phenylbutan-2-yl)guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-[(4-methoxyphenyl)methyl]-3-(4-phenylbutan-2-yl)guanidine;hydroiodide
• PubChem CID: 111767848
• Molecular Formula: C24H33IN6O
• Molecular Weight: 548.47 g/mol
• Exact Mass: 548.18
• IUPAC Name: 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-[(4-methoxyphenyl)methyl]-3-(4-phenylbutan-2-yl)guanidine;hydroiodide
• SMILES: COc1ccc(C/N=C(\NCc2nnc(C)n2C)NC(C)CCc2ccccc2)cc1.I
• InChI: InChI=1S/C24H32N6O.HI/c1-18(10-11-20-8-6-5-7-9-20)27-24(26-17-23-29-28-19(2)30(23)3)25-16-21-12-14-22(31-4)15-13-21;/h5-9,12-15,18H,10-11,16-17H2,1-4H3,(H2,25,26,27);1H
• InChIKey: QTUPHOUPPSTIFW-UHFFFAOYSA-N
• XLogP: 4.01
• TPSA: 76.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.47
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-[(4-methoxyphenyl)methyl]-3-(4-phenylbutan-2-yl)guanidine;hydroiodide?

The IUPAC name of 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-[(4-methoxyphenyl)methyl]-3-(4-phenylbutan-2-yl)guanidine;hydroiodide (CID 111767848) is 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-[(4-methoxyphenyl)methyl]-3-(4-phenylbutan-2-yl)guanidine;hydroiodide.

What is the SMILES notation for 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-[(4-methoxyphenyl)methyl]-3-(4-phenylbutan-2-yl)guanidine;hydroiodide?

The canonical SMILES for 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-[(4-methoxyphenyl)methyl]-3-(4-phenylbutan-2-yl)guanidine;hydroiodide is COc1ccc(C/N=C(\NCc2nnc(C)n2C)NC(C)CCc2ccccc2)cc1.I.

What is the InChIKey of 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-[(4-methoxyphenyl)methyl]-3-(4-phenylbutan-2-yl)guanidine;hydroiodide?

The InChIKey is QTUPHOUPPSTIFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N6O.HI/c1-18(10-11-20-8-6-5-7-9-20)27-24(26-17-23-29-28-19(2)30(23)3)25-16-21-12-14-22(31-4)15-13-21;/h5-9,12-15,18H,10-11,16-17H2,1-4H3,(H2,25,26,27);1H.

What are the key properties of 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-[(4-methoxyphenyl)methyl]-3-(4-phenylbutan-2-yl)guanidine;hydroiodide?

1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-[(4-methoxyphenyl)methyl]-3-(4-phenylbutan-2-yl)guanidine;hydroiodide has a molecular weight of 548.47 g/mol, XLogP of 4.01, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-[(4-methoxyphenyl)methyl]-3-(4-phenylbutan-2-yl)guanidine;hydroiodide is sourced from PubChem (CID 111767848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).