1-ethyl-2-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide

C23H37IN6S — CID 111534855

About 1-ethyl-2-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide

1-ethyl-2-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide (PubChem CID 111534855) has the molecular formula C23H37IN6S and a molecular weight of 556.56 g/mol. Its IUPAC name is 1-ethyl-2-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-2-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
• PubChem CID: 111534855
• Molecular Formula: C23H37IN6S
• Molecular Weight: 556.56 g/mol
• Exact Mass: 556.18
• IUPAC Name: 1-ethyl-2-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1ccc(CN2CCN(CC)CC2)cc1)NCc1ncc(CC)s1.I
• InChI: InChI=1S/C23H36N6S.HI/c1-4-21-16-25-22(30-21)17-27-23(24-5-2)26-15-19-7-9-20(10-8-19)18-29-13-11-28(6-3)12-14-29;/h7-10,16H,4-6,11-15,17-18H2,1-3H3,(H2,24,26,27);1H
• InChIKey: GUQVMFNYZSWDPC-UHFFFAOYSA-N
• XLogP: 3.72
• TPSA: 55.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.56
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide?

The IUPAC name of 1-ethyl-2-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide (CID 111534855) is 1-ethyl-2-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide.

What is the SMILES notation for 1-ethyl-2-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide?

The canonical SMILES for 1-ethyl-2-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccc(CN2CCN(CC)CC2)cc1)NCc1ncc(CC)s1.I.

What is the InChIKey of 1-ethyl-2-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide?

The InChIKey is GUQVMFNYZSWDPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36N6S.HI/c1-4-21-16-25-22(30-21)17-27-23(24-5-2)26-15-19-7-9-20(10-8-19)18-29-13-11-28(6-3)12-14-29;/h7-10,16H,4-6,11-15,17-18H2,1-3H3,(H2,24,26,27);1H.

What are the key properties of 1-ethyl-2-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide?

1-ethyl-2-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide has a molecular weight of 556.56 g/mol, XLogP of 3.72, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-2-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111534855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).