1-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(5-oxo-1-phenylpyrrolidin-3-yl)guanidine;hydroiodide

C20H30IN7O — CID 111913091

About 1-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(5-oxo-1-phenylpyrrolidin-3-yl)guanidine;hydroiodide

1-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(5-oxo-1-phenylpyrrolidin-3-yl)guanidine;hydroiodide (PubChem CID 111913091) has the molecular formula C20H30IN7O and a molecular weight of 511.41 g/mol. Its IUPAC name is 1-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(5-oxo-1-phenylpyrrolidin-3-yl)guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(5-oxo-1-phenylpyrrolidin-3-yl)guanidine;hydroiodide
• PubChem CID: 111913091
• Molecular Formula: C20H30IN7O
• Molecular Weight: 511.41 g/mol
• Exact Mass: 511.16
• IUPAC Name: 1-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(5-oxo-1-phenylpyrrolidin-3-yl)guanidine;hydroiodide
• SMILES: CCCCN/C(=N\Cc1nnc(C)n1C)NC1CC(=O)N(c2ccccc2)C1.I
• InChI: InChI=1S/C20H29N7O.HI/c1-4-5-11-21-20(22-13-18-25-24-15(2)26(18)3)23-16-12-19(28)27(14-16)17-9-7-6-8-10-17;/h6-10,16H,4-5,11-14H2,1-3H3,(H2,21,22,23);1H
• InChIKey: SIMLCXOXKJJAMG-UHFFFAOYSA-N
• XLogP: 2.38
• TPSA: 87.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.41
LogP ≤ 5	2.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(5-oxo-1-phenylpyrrolidin-3-yl)guanidine;hydroiodide?

The IUPAC name of 1-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(5-oxo-1-phenylpyrrolidin-3-yl)guanidine;hydroiodide (CID 111913091) is 1-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(5-oxo-1-phenylpyrrolidin-3-yl)guanidine;hydroiodide.

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

The canonical SMILES for 1-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(5-oxo-1-phenylpyrrolidin-3-yl)guanidine;hydroiodide is CCCCN/C(=N\Cc1nnc(C)n1C)NC1CC(=O)N(c2ccccc2)C1.I.

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

The InChIKey is SIMLCXOXKJJAMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N7O.HI/c1-4-5-11-21-20(22-13-18-25-24-15(2)26(18)3)23-16-12-19(28)27(14-16)17-9-7-6-8-10-17;/h6-10,16H,4-5,11-14H2,1-3H3,(H2,21,22,23);1H.

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

1-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(5-oxo-1-phenylpyrrolidin-3-yl)guanidine;hydroiodide has a molecular weight of 511.41 g/mol, XLogP of 2.38, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(5-oxo-1-phenylpyrrolidin-3-yl)guanidine;hydroiodide is sourced from PubChem (CID 111913091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).