1-(2,3-dihydro-1H-inden-5-yl)-2-[2-(4-phenylpiperazin-1-yl)propyl]guanidine;hydroiodide

C23H32IN5 — CID 111061776

About 1-(2,3-dihydro-1H-inden-5-yl)-2-[2-(4-phenylpiperazin-1-yl)propyl]guanidine;hydroiodide

1-(2,3-dihydro-1H-inden-5-yl)-2-[2-(4-phenylpiperazin-1-yl)propyl]guanidine;hydroiodide (PubChem CID 111061776) has the molecular formula C23H32IN5 and a molecular weight of 505.45 g/mol. Its IUPAC name is 1-(2,3-dihydro-1H-inden-5-yl)-2-[2-(4-phenylpiperazin-1-yl)propyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-(2,3-dihydro-1H-inden-5-yl)-2-[2-(4-phenylpiperazin-1-yl)propyl]guanidine;hydroiodide
• PubChem CID: 111061776
• Molecular Formula: C23H32IN5
• Molecular Weight: 505.45 g/mol
• Exact Mass: 505.17
• IUPAC Name: 1-(2,3-dihydro-1H-inden-5-yl)-2-[2-(4-phenylpiperazin-1-yl)propyl]guanidine;hydroiodide
• SMILES: CC(C/N=C(\N)Nc1ccc2c(c1)CCC2)N1CCN(c2ccccc2)CC1.I
• InChI: InChI=1S/C23H31N5.HI/c1-18(27-12-14-28(15-13-27)22-8-3-2-4-9-22)17-25-23(24)26-21-11-10-19-6-5-7-20(19)16-21;/h2-4,8-11,16,18H,5-7,12-15,17H2,1H3,(H3,24,25,26);1H
• InChIKey: REGYLGKZLYLSIF-UHFFFAOYSA-N
• XLogP: 3.73
• TPSA: 56.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.45
LogP ≤ 5	3.73
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-(2,3-dihydro-1H-inden-5-yl)-2-[2-(4-phenylpiperazin-1-yl)propyl]guanidine;hydroiodide?

The IUPAC name of 1-(2,3-dihydro-1H-inden-5-yl)-2-[2-(4-phenylpiperazin-1-yl)propyl]guanidine;hydroiodide (CID 111061776) is 1-(2,3-dihydro-1H-inden-5-yl)-2-[2-(4-phenylpiperazin-1-yl)propyl]guanidine;hydroiodide.

What is the SMILES notation for 1-(2,3-dihydro-1H-inden-5-yl)-2-[2-(4-phenylpiperazin-1-yl)propyl]guanidine;hydroiodide?

The canonical SMILES for 1-(2,3-dihydro-1H-inden-5-yl)-2-[2-(4-phenylpiperazin-1-yl)propyl]guanidine;hydroiodide is CC(C/N=C(\N)Nc1ccc2c(c1)CCC2)N1CCN(c2ccccc2)CC1.I.

What is the InChIKey of 1-(2,3-dihydro-1H-inden-5-yl)-2-[2-(4-phenylpiperazin-1-yl)propyl]guanidine;hydroiodide?

The InChIKey is REGYLGKZLYLSIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N5.HI/c1-18(27-12-14-28(15-13-27)22-8-3-2-4-9-22)17-25-23(24)26-21-11-10-19-6-5-7-20(19)16-21;/h2-4,8-11,16,18H,5-7,12-15,17H2,1H3,(H3,24,25,26);1H.

What are the key properties of 1-(2,3-dihydro-1H-inden-5-yl)-2-[2-(4-phenylpiperazin-1-yl)propyl]guanidine;hydroiodide?

1-(2,3-dihydro-1H-inden-5-yl)-2-[2-(4-phenylpiperazin-1-yl)propyl]guanidine;hydroiodide has a molecular weight of 505.45 g/mol, XLogP of 3.73, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2,3-dihydro-1H-inden-5-yl)-2-[2-(4-phenylpiperazin-1-yl)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111061776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).