1-(1-benzyl-2-methylpiperidin-4-yl)-3-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-2-methylguanidine;hydroiodide

C25H34IN5O — CID 109459075

About 1-(1-benzyl-2-methylpiperidin-4-yl)-3-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-2-methylguanidine;hydroiodide

1-(1-benzyl-2-methylpiperidin-4-yl)-3-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-2-methylguanidine;hydroiodide (PubChem CID 109459075) has the molecular formula C25H34IN5O and a molecular weight of 547.49 g/mol. Its IUPAC name is 1-(1-benzyl-2-methylpiperidin-4-yl)-3-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-2-methylguanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-(1-benzyl-2-methylpiperidin-4-yl)-3-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-2-methylguanidine;hydroiodide
• PubChem CID: 109459075
• Molecular Formula: C25H34IN5O
• Molecular Weight: 547.49 g/mol
• Exact Mass: 547.18
• IUPAC Name: 1-(1-benzyl-2-methylpiperidin-4-yl)-3-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-2-methylguanidine;hydroiodide
• SMILES: C/N=C(\NCC(=O)N1CCc2ccccc21)NC1CCN(Cc2ccccc2)C(C)C1.I
• InChI: InChI=1S/C25H33N5O.HI/c1-19-16-22(13-14-29(19)18-20-8-4-3-5-9-20)28-25(26-2)27-17-24(31)30-15-12-21-10-6-7-11-23(21)30;/h3-11,19,22H,12-18H2,1-2H3,(H2,26,27,28);1H
• InChIKey: JGDLAWHTFFPDRS-UHFFFAOYSA-N
• XLogP: 3.41
• TPSA: 59.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.49
LogP ≤ 5	3.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

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-(1-benzyl-2-methylpiperidin-4-yl)-3-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-2-methylguanidine;hydroiodide?

The IUPAC name of 1-(1-benzyl-2-methylpiperidin-4-yl)-3-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-2-methylguanidine;hydroiodide (CID 109459075) is 1-(1-benzyl-2-methylpiperidin-4-yl)-3-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-2-methylguanidine;hydroiodide.

What is the SMILES notation for 1-(1-benzyl-2-methylpiperidin-4-yl)-3-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-2-methylguanidine;hydroiodide?

The canonical SMILES for 1-(1-benzyl-2-methylpiperidin-4-yl)-3-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-2-methylguanidine;hydroiodide is C/N=C(\NCC(=O)N1CCc2ccccc21)NC1CCN(Cc2ccccc2)C(C)C1.I.

What is the InChIKey of 1-(1-benzyl-2-methylpiperidin-4-yl)-3-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-2-methylguanidine;hydroiodide?

The InChIKey is JGDLAWHTFFPDRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N5O.HI/c1-19-16-22(13-14-29(19)18-20-8-4-3-5-9-20)28-25(26-2)27-17-24(31)30-15-12-21-10-6-7-11-23(21)30;/h3-11,19,22H,12-18H2,1-2H3,(H2,26,27,28);1H.

What are the key properties of 1-(1-benzyl-2-methylpiperidin-4-yl)-3-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-2-methylguanidine;hydroiodide?

1-(1-benzyl-2-methylpiperidin-4-yl)-3-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-2-methylguanidine;hydroiodide has a molecular weight of 547.49 g/mol, XLogP of 3.41, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1-benzyl-2-methylpiperidin-4-yl)-3-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 109459075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).