1-ethyl-2-(3-indol-1-ylpropyl)-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine

C25H36N8 — CID 111341061

About 1-ethyl-2-(3-indol-1-ylpropyl)-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine

1-ethyl-2-(3-indol-1-ylpropyl)-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine (PubChem CID 111341061) has the molecular formula C25H36N8 and a molecular weight of 448.62 g/mol. Its IUPAC name is 1-ethyl-2-(3-indol-1-ylpropyl)-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine.

Molecular Properties

• Compound Name: 1-ethyl-2-(3-indol-1-ylpropyl)-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine
• PubChem CID: 111341061
• Molecular Formula: C25H36N8
• Molecular Weight: 448.62 g/mol
• Exact Mass: 448.31
• IUPAC Name: 1-ethyl-2-(3-indol-1-ylpropyl)-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine
• SMILES: CCN/C(=N\CCCn1ccc2ccccc21)NCCCN1CCN(c2ncccn2)CC1
• InChI: InChI=1S/C25H36N8/c1-2-26-24(28-14-7-16-32-17-10-22-8-3-4-9-23(22)32)27-13-6-15-31-18-20-33(21-19-31)25-29-11-5-12-30-25/h3-5,8-12,17H,2,6-7,13-16,18-21H2,1H3,(H2,26,27,28)
• InChIKey: MZBUBBVIPDYBJG-UHFFFAOYSA-N
• XLogP: 2.59
• TPSA: 73.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	448.62
LogP ≤ 5	2.59
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'}

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-(3-indol-1-ylpropyl)-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine?

The IUPAC name of 1-ethyl-2-(3-indol-1-ylpropyl)-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine (CID 111341061) is 1-ethyl-2-(3-indol-1-ylpropyl)-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine.

What is the SMILES notation for 1-ethyl-2-(3-indol-1-ylpropyl)-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine?

The canonical SMILES for 1-ethyl-2-(3-indol-1-ylpropyl)-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine is CCN/C(=N\CCCn1ccc2ccccc21)NCCCN1CCN(c2ncccn2)CC1.

What is the InChIKey of 1-ethyl-2-(3-indol-1-ylpropyl)-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine?

The InChIKey is MZBUBBVIPDYBJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N8/c1-2-26-24(28-14-7-16-32-17-10-22-8-3-4-9-23(22)32)27-13-6-15-31-18-20-33(21-19-31)25-29-11-5-12-30-25/h3-5,8-12,17H,2,6-7,13-16,18-21H2,1H3,(H2,26,27,28).

What are the key properties of 1-ethyl-2-(3-indol-1-ylpropyl)-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine?

1-ethyl-2-(3-indol-1-ylpropyl)-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine has a molecular weight of 448.62 g/mol, XLogP of 2.59, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-2-(3-indol-1-ylpropyl)-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine is sourced from PubChem (CID 111341061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).