2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-[3-(4-methylpiperidin-1-yl)propyl]-3-(4-propan-2-yloxyphenyl)guanidine;hydroiodide

C24H40IN7O — CID 111867165

About 2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-[3-(4-methylpiperidin-1-yl)propyl]-3-(4-propan-2-yloxyphenyl)guanidine;hydroiodide

2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-[3-(4-methylpiperidin-1-yl)propyl]-3-(4-propan-2-yloxyphenyl)guanidine;hydroiodide (PubChem CID 111867165) has the molecular formula C24H40IN7O and a molecular weight of 569.54 g/mol. Its IUPAC name is 2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-[3-(4-methylpiperidin-1-yl)propyl]-3-(4-propan-2-yloxyphenyl)guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-[3-(4-methylpiperidin-1-yl)propyl]-3-(4-propan-2-yloxyphenyl)guanidine;hydroiodide
• PubChem CID: 111867165
• Molecular Formula: C24H40IN7O
• Molecular Weight: 569.54 g/mol
• Exact Mass: 569.23
• IUPAC Name: 2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-[3-(4-methylpiperidin-1-yl)propyl]-3-(4-propan-2-yloxyphenyl)guanidine;hydroiodide
• SMILES: CCn1cnnc1C/N=C(\NCCCN1CCC(C)CC1)Nc1ccc(OC(C)C)cc1.I
• InChI: InChI=1S/C24H39N7O.HI/c1-5-31-18-27-29-23(31)17-26-24(25-13-6-14-30-15-11-20(4)12-16-30)28-21-7-9-22(10-8-21)32-19(2)3;/h7-10,18-20H,5-6,11-17H2,1-4H3,(H2,25,26,28);1H
• InChIKey: MQKQSHPETYYWFX-UHFFFAOYSA-N
• XLogP: 4.38
• TPSA: 79.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.54
LogP ≤ 5	4.38
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-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-[3-(4-methylpiperidin-1-yl)propyl]-3-(4-propan-2-yloxyphenyl)guanidine;hydroiodide?

The IUPAC name of 2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-[3-(4-methylpiperidin-1-yl)propyl]-3-(4-propan-2-yloxyphenyl)guanidine;hydroiodide (CID 111867165) is 2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-[3-(4-methylpiperidin-1-yl)propyl]-3-(4-propan-2-yloxyphenyl)guanidine;hydroiodide.

What is the SMILES notation for 2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-[3-(4-methylpiperidin-1-yl)propyl]-3-(4-propan-2-yloxyphenyl)guanidine;hydroiodide?

The canonical SMILES for 2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-[3-(4-methylpiperidin-1-yl)propyl]-3-(4-propan-2-yloxyphenyl)guanidine;hydroiodide is CCn1cnnc1C/N=C(\NCCCN1CCC(C)CC1)Nc1ccc(OC(C)C)cc1.I.

What is the InChIKey of 2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-[3-(4-methylpiperidin-1-yl)propyl]-3-(4-propan-2-yloxyphenyl)guanidine;hydroiodide?

The InChIKey is MQKQSHPETYYWFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H39N7O.HI/c1-5-31-18-27-29-23(31)17-26-24(25-13-6-14-30-15-11-20(4)12-16-30)28-21-7-9-22(10-8-21)32-19(2)3;/h7-10,18-20H,5-6,11-17H2,1-4H3,(H2,25,26,28);1H.

What are the key properties of 2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-[3-(4-methylpiperidin-1-yl)propyl]-3-(4-propan-2-yloxyphenyl)guanidine;hydroiodide?

2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-[3-(4-methylpiperidin-1-yl)propyl]-3-(4-propan-2-yloxyphenyl)guanidine;hydroiodide has a molecular weight of 569.54 g/mol, XLogP of 4.38, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-[3-(4-methylpiperidin-1-yl)propyl]-3-(4-propan-2-yloxyphenyl)guanidine;hydroiodide is sourced from PubChem (CID 111867165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).