1-cyclopentyl-3-[2-(3,4-diethoxyphenyl)ethyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide

C23H37IN6O2 — CID 111841543

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

1-cyclopentyl-3-[2-(3,4-diethoxyphenyl)ethyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide (PubChem CID 111841543) has the molecular formula C23H37IN6O2 and a molecular weight of 556.49 g/mol. Its IUPAC name is 1-cyclopentyl-3-[2-(3,4-diethoxyphenyl)ethyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-cyclopentyl-3-[2-(3,4-diethoxyphenyl)ethyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
• PubChem CID: 111841543
• Molecular Formula: C23H37IN6O2
• Molecular Weight: 556.49 g/mol
• Exact Mass: 556.20
• IUPAC Name: 1-cyclopentyl-3-[2-(3,4-diethoxyphenyl)ethyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
• SMILES: CCOc1ccc(CCN/C(=N\Cc2nnc(C)n2C)NC2CCCC2)cc1OCC.I
• InChI: InChI=1S/C23H36N6O2.HI/c1-5-30-20-12-11-18(15-21(20)31-6-2)13-14-24-23(26-19-9-7-8-10-19)25-16-22-28-27-17(3)29(22)4;/h11-12,15,19H,5-10,13-14,16H2,1-4H3,(H2,24,25,26);1H
• InChIKey: BKVZLNFYNOJNOZ-UHFFFAOYSA-N
• XLogP: 3.76
• TPSA: 85.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.49
LogP ≤ 5	3.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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

The IUPAC name of 1-cyclopentyl-3-[2-(3,4-diethoxyphenyl)ethyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide (CID 111841543) is 1-cyclopentyl-3-[2-(3,4-diethoxyphenyl)ethyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide.

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

The canonical SMILES for 1-cyclopentyl-3-[2-(3,4-diethoxyphenyl)ethyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide is CCOc1ccc(CCN/C(=N\Cc2nnc(C)n2C)NC2CCCC2)cc1OCC.I.

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

The InChIKey is BKVZLNFYNOJNOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36N6O2.HI/c1-5-30-20-12-11-18(15-21(20)31-6-2)13-14-24-23(26-19-9-7-8-10-19)25-16-22-28-27-17(3)29(22)4;/h11-12,15,19H,5-10,13-14,16H2,1-4H3,(H2,24,25,26);1H.

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

1-cyclopentyl-3-[2-(3,4-diethoxyphenyl)ethyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide has a molecular weight of 556.49 g/mol, XLogP of 3.76, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyclopentyl-3-[2-(3,4-diethoxyphenyl)ethyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111841543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).