1-[3-(1H-indol-3-yl)propyl]-2-methyl-3-[1-(2-methylpropyl)piperidin-4-yl]guanidine;hydroiodide

C22H36IN5 — CID 111984174

About 1-[3-(1H-indol-3-yl)propyl]-2-methyl-3-[1-(2-methylpropyl)piperidin-4-yl]guanidine;hydroiodide

1-[3-(1H-indol-3-yl)propyl]-2-methyl-3-[1-(2-methylpropyl)piperidin-4-yl]guanidine;hydroiodide (PubChem CID 111984174) has the molecular formula C22H36IN5 and a molecular weight of 497.47 g/mol. Its IUPAC name is 1-[3-(1H-indol-3-yl)propyl]-2-methyl-3-[1-(2-methylpropyl)piperidin-4-yl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[3-(1H-indol-3-yl)propyl]-2-methyl-3-[1-(2-methylpropyl)piperidin-4-yl]guanidine;hydroiodide
• PubChem CID: 111984174
• Molecular Formula: C22H36IN5
• Molecular Weight: 497.47 g/mol
• Exact Mass: 497.20
• IUPAC Name: 1-[3-(1H-indol-3-yl)propyl]-2-methyl-3-[1-(2-methylpropyl)piperidin-4-yl]guanidine;hydroiodide
• SMILES: C/N=C(\NCCCc1c[nH]c2ccccc12)NC1CCN(CC(C)C)CC1.I
• InChI: InChI=1S/C22H35N5.HI/c1-17(2)16-27-13-10-19(11-14-27)26-22(23-3)24-12-6-7-18-15-25-21-9-5-4-8-20(18)21;/h4-5,8-9,15,17,19,25H,6-7,10-14,16H2,1-3H3,(H2,23,24,26);1H
• InChIKey: XGGSQIVXEXOEPF-UHFFFAOYSA-N
• XLogP: 4.00
• TPSA: 55.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	497.47
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	2

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-[3-(1H-indol-3-yl)propyl]-2-methyl-3-[1-(2-methylpropyl)piperidin-4-yl]guanidine;hydroiodide?

The IUPAC name of 1-[3-(1H-indol-3-yl)propyl]-2-methyl-3-[1-(2-methylpropyl)piperidin-4-yl]guanidine;hydroiodide (CID 111984174) is 1-[3-(1H-indol-3-yl)propyl]-2-methyl-3-[1-(2-methylpropyl)piperidin-4-yl]guanidine;hydroiodide.

What is the SMILES notation for 1-[3-(1H-indol-3-yl)propyl]-2-methyl-3-[1-(2-methylpropyl)piperidin-4-yl]guanidine;hydroiodide?

The canonical SMILES for 1-[3-(1H-indol-3-yl)propyl]-2-methyl-3-[1-(2-methylpropyl)piperidin-4-yl]guanidine;hydroiodide is C/N=C(\NCCCc1c[nH]c2ccccc12)NC1CCN(CC(C)C)CC1.I.

What is the InChIKey of 1-[3-(1H-indol-3-yl)propyl]-2-methyl-3-[1-(2-methylpropyl)piperidin-4-yl]guanidine;hydroiodide?

The InChIKey is XGGSQIVXEXOEPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35N5.HI/c1-17(2)16-27-13-10-19(11-14-27)26-22(23-3)24-12-6-7-18-15-25-21-9-5-4-8-20(18)21;/h4-5,8-9,15,17,19,25H,6-7,10-14,16H2,1-3H3,(H2,23,24,26);1H.

What are the key properties of 1-[3-(1H-indol-3-yl)propyl]-2-methyl-3-[1-(2-methylpropyl)piperidin-4-yl]guanidine;hydroiodide?

1-[3-(1H-indol-3-yl)propyl]-2-methyl-3-[1-(2-methylpropyl)piperidin-4-yl]guanidine;hydroiodide has a molecular weight of 497.47 g/mol, XLogP of 4.00, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(1H-indol-3-yl)propyl]-2-methyl-3-[1-(2-methylpropyl)piperidin-4-yl]guanidine;hydroiodide is sourced from PubChem (CID 111984174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).