1-ethyl-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-3-(4-phenylbutan-2-yl)guanidine;hydroiodide

C24H37IN6 — CID 111171562

About 1-ethyl-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-3-(4-phenylbutan-2-yl)guanidine;hydroiodide

1-ethyl-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-3-(4-phenylbutan-2-yl)guanidine;hydroiodide (PubChem CID 111171562) has the molecular formula C24H37IN6 and a molecular weight of 536.51 g/mol. Its IUPAC name is 1-ethyl-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-3-(4-phenylbutan-2-yl)guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-3-(4-phenylbutan-2-yl)guanidine;hydroiodide
• PubChem CID: 111171562
• Molecular Formula: C24H37IN6
• Molecular Weight: 536.51 g/mol
• Exact Mass: 536.21
• IUPAC Name: 1-ethyl-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-3-(4-phenylbutan-2-yl)guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1ccc(N2CCN(C)CC2)nc1)NC(C)CCc1ccccc1.I
• InChI: InChI=1S/C24H36N6.HI/c1-4-25-24(28-20(2)10-11-21-8-6-5-7-9-21)27-19-22-12-13-23(26-18-22)30-16-14-29(3)15-17-30;/h5-9,12-13,18,20H,4,10-11,14-17,19H2,1-3H3,(H2,25,27,28);1H
• InChIKey: PZNARFBYBNBXIW-UHFFFAOYSA-N
• XLogP: 3.53
• TPSA: 55.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.51
LogP ≤ 5	3.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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-ethyl-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-3-(4-phenylbutan-2-yl)guanidine;hydroiodide?

The IUPAC name of 1-ethyl-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-3-(4-phenylbutan-2-yl)guanidine;hydroiodide (CID 111171562) is 1-ethyl-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-3-(4-phenylbutan-2-yl)guanidine;hydroiodide.

What is the SMILES notation for 1-ethyl-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-3-(4-phenylbutan-2-yl)guanidine;hydroiodide?

The canonical SMILES for 1-ethyl-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-3-(4-phenylbutan-2-yl)guanidine;hydroiodide is CCN/C(=N\Cc1ccc(N2CCN(C)CC2)nc1)NC(C)CCc1ccccc1.I.

What is the InChIKey of 1-ethyl-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-3-(4-phenylbutan-2-yl)guanidine;hydroiodide?

The InChIKey is PZNARFBYBNBXIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36N6.HI/c1-4-25-24(28-20(2)10-11-21-8-6-5-7-9-21)27-19-22-12-13-23(26-18-22)30-16-14-29(3)15-17-30;/h5-9,12-13,18,20H,4,10-11,14-17,19H2,1-3H3,(H2,25,27,28);1H.

What are the key properties of 1-ethyl-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-3-(4-phenylbutan-2-yl)guanidine;hydroiodide?

1-ethyl-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-3-(4-phenylbutan-2-yl)guanidine;hydroiodide has a molecular weight of 536.51 g/mol, XLogP of 3.53, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-3-(4-phenylbutan-2-yl)guanidine;hydroiodide is sourced from PubChem (CID 111171562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).