1-[5-(diethylamino)pentan-2-yl]-3-[[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]methyl]-2-methylguanidine;hydroiodide

C24H44FIN6 — CID 111759770

About 1-[5-(diethylamino)pentan-2-yl]-3-[[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]methyl]-2-methylguanidine;hydroiodide

1-[5-(diethylamino)pentan-2-yl]-3-[[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]methyl]-2-methylguanidine;hydroiodide (PubChem CID 111759770) has the molecular formula C24H44FIN6 and a molecular weight of 562.56 g/mol. Its IUPAC name is 1-[5-(diethylamino)pentan-2-yl]-3-[[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]methyl]-2-methylguanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[5-(diethylamino)pentan-2-yl]-3-[[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]methyl]-2-methylguanidine;hydroiodide
• PubChem CID: 111759770
• Molecular Formula: C24H44FIN6
• Molecular Weight: 562.56 g/mol
• Exact Mass: 562.27
• IUPAC Name: 1-[5-(diethylamino)pentan-2-yl]-3-[[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]methyl]-2-methylguanidine;hydroiodide
• SMILES: CCN(CC)CCCC(C)N/C(=N\C)NCc1ccc(N2CCN(CC)CC2)c(F)c1.I
• InChI: InChI=1S/C24H43FN6.HI/c1-6-29(7-2)13-9-10-20(4)28-24(26-5)27-19-21-11-12-23(22(25)18-21)31-16-14-30(8-3)15-17-31;/h11-12,18,20H,6-10,13-17,19H2,1-5H3,(H2,26,27,28);1H
• InChIKey: NWHZUKTWCAEODM-UHFFFAOYSA-N
• XLogP: 3.76
• TPSA: 46.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.56
LogP ≤ 5	3.76
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-[5-(diethylamino)pentan-2-yl]-3-[[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]methyl]-2-methylguanidine;hydroiodide?

The IUPAC name of 1-[5-(diethylamino)pentan-2-yl]-3-[[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]methyl]-2-methylguanidine;hydroiodide (CID 111759770) is 1-[5-(diethylamino)pentan-2-yl]-3-[[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]methyl]-2-methylguanidine;hydroiodide.

What is the SMILES notation for 1-[5-(diethylamino)pentan-2-yl]-3-[[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]methyl]-2-methylguanidine;hydroiodide?

The canonical SMILES for 1-[5-(diethylamino)pentan-2-yl]-3-[[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]methyl]-2-methylguanidine;hydroiodide is CCN(CC)CCCC(C)N/C(=N\C)NCc1ccc(N2CCN(CC)CC2)c(F)c1.I.

What is the InChIKey of 1-[5-(diethylamino)pentan-2-yl]-3-[[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]methyl]-2-methylguanidine;hydroiodide?

The InChIKey is NWHZUKTWCAEODM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H43FN6.HI/c1-6-29(7-2)13-9-10-20(4)28-24(26-5)27-19-21-11-12-23(22(25)18-21)31-16-14-30(8-3)15-17-31;/h11-12,18,20H,6-10,13-17,19H2,1-5H3,(H2,26,27,28);1H.

What are the key properties of 1-[5-(diethylamino)pentan-2-yl]-3-[[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]methyl]-2-methylguanidine;hydroiodide?

1-[5-(diethylamino)pentan-2-yl]-3-[[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]methyl]-2-methylguanidine;hydroiodide has a molecular weight of 562.56 g/mol, XLogP of 3.76, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-(diethylamino)pentan-2-yl]-3-[[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]methyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111759770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).