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

C23H38IN7 — CID 111414398

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

3-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-methyl-1-[(4-piperidin-1-ylphenyl)methyl]guanidine;hydroiodide (PubChem CID 111414398) has the molecular formula C23H38IN7 and a molecular weight of 539.51 g/mol. Its IUPAC name is 3-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-methyl-1-[(4-piperidin-1-ylphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 3-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-methyl-1-[(4-piperidin-1-ylphenyl)methyl]guanidine;hydroiodide
• PubChem CID: 111414398
• Molecular Formula: C23H38IN7
• Molecular Weight: 539.51 g/mol
• Exact Mass: 539.22
• IUPAC Name: 3-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-methyl-1-[(4-piperidin-1-ylphenyl)methyl]guanidine;hydroiodide
• SMILES: CCCCN/C(=N\Cc1nnc(C)n1C)N(C)Cc1ccc(N2CCCCC2)cc1.I
• InChI: InChI=1S/C23H37N7.HI/c1-5-6-14-24-23(25-17-22-27-26-19(2)29(22)4)28(3)18-20-10-12-21(13-11-20)30-15-8-7-9-16-30;/h10-13H,5-9,14-18H2,1-4H3,(H,24,25);1H
• InChIKey: QZFHEFWVSAROTG-UHFFFAOYSA-N
• XLogP: 4.11
• TPSA: 61.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.51
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-methyl-1-[(4-piperidin-1-ylphenyl)methyl]guanidine;hydroiodide?

The IUPAC name of 3-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-methyl-1-[(4-piperidin-1-ylphenyl)methyl]guanidine;hydroiodide (CID 111414398) is 3-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-methyl-1-[(4-piperidin-1-ylphenyl)methyl]guanidine;hydroiodide.

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

The canonical SMILES for 3-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-methyl-1-[(4-piperidin-1-ylphenyl)methyl]guanidine;hydroiodide is CCCCN/C(=N\Cc1nnc(C)n1C)N(C)Cc1ccc(N2CCCCC2)cc1.I.

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

The InChIKey is QZFHEFWVSAROTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37N7.HI/c1-5-6-14-24-23(25-17-22-27-26-19(2)29(22)4)28(3)18-20-10-12-21(13-11-20)30-15-8-7-9-16-30;/h10-13H,5-9,14-18H2,1-4H3,(H,24,25);1H.

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

3-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-methyl-1-[(4-piperidin-1-ylphenyl)methyl]guanidine;hydroiodide has a molecular weight of 539.51 g/mol, XLogP of 4.11, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-methyl-1-[(4-piperidin-1-ylphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111414398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).