2-benzyl-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]guanidine;hydroiodide

C20H34IN7O — CID 111652991

About 2-benzyl-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]guanidine;hydroiodide

2-benzyl-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]guanidine;hydroiodide (PubChem CID 111652991) has the molecular formula C20H34IN7O and a molecular weight of 515.44 g/mol. Its IUPAC name is 2-benzyl-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-benzyl-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]guanidine;hydroiodide
• PubChem CID: 111652991
• Molecular Formula: C20H34IN7O
• Molecular Weight: 515.44 g/mol
• Exact Mass: 515.19
• IUPAC Name: 2-benzyl-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]guanidine;hydroiodide
• SMILES: COCCCN(C)CCN/C(=N\Cc1ccccc1)NCc1nnc(C)n1C.I
• InChI: InChI=1S/C20H33N7O.HI/c1-17-24-25-19(27(17)3)16-23-20(22-15-18-9-6-5-7-10-18)21-11-13-26(2)12-8-14-28-4;/h5-7,9-10H,8,11-16H2,1-4H3,(H2,21,22,23);1H
• InChIKey: XJRSGRWCXAZZHJ-UHFFFAOYSA-N
• XLogP: 1.95
• TPSA: 79.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.44
LogP ≤ 5	1.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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 2-benzyl-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]guanidine;hydroiodide?

The IUPAC name of 2-benzyl-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]guanidine;hydroiodide (CID 111652991) is 2-benzyl-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]guanidine;hydroiodide.

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

The canonical SMILES for 2-benzyl-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]guanidine;hydroiodide is COCCCN(C)CCN/C(=N\Cc1ccccc1)NCc1nnc(C)n1C.I.

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

The InChIKey is XJRSGRWCXAZZHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N7O.HI/c1-17-24-25-19(27(17)3)16-23-20(22-15-18-9-6-5-7-10-18)21-11-13-26(2)12-8-14-28-4;/h5-7,9-10H,8,11-16H2,1-4H3,(H2,21,22,23);1H.

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

2-benzyl-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]guanidine;hydroiodide has a molecular weight of 515.44 g/mol, XLogP of 1.95, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-benzyl-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111652991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).