1-[2-[4-(cyclopentanecarbonyl)piperazin-1-yl]ethyl]-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine;hydroiodide

C21H37IN6O2 — CID 109429802

About 1-[2-[4-(cyclopentanecarbonyl)piperazin-1-yl]ethyl]-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine;hydroiodide

1-[2-[4-(cyclopentanecarbonyl)piperazin-1-yl]ethyl]-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine;hydroiodide (PubChem CID 109429802) has the molecular formula C21H37IN6O2 and a molecular weight of 532.47 g/mol. Its IUPAC name is 1-[2-[4-(cyclopentanecarbonyl)piperazin-1-yl]ethyl]-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[2-[4-(cyclopentanecarbonyl)piperazin-1-yl]ethyl]-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine;hydroiodide
• PubChem CID: 109429802
• Molecular Formula: C21H37IN6O2
• Molecular Weight: 532.47 g/mol
• Exact Mass: 532.20
• IUPAC Name: 1-[2-[4-(cyclopentanecarbonyl)piperazin-1-yl]ethyl]-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1nc(C)c(C)o1)NCCN1CCN(C(=O)C2CCCC2)CC1.I
• InChI: InChI=1S/C21H36N6O2.HI/c1-4-22-21(24-15-19-25-16(2)17(3)29-19)23-9-10-26-11-13-27(14-12-26)20(28)18-7-5-6-8-18;/h18H,4-15H2,1-3H3,(H2,22,23,24);1H
• InChIKey: JTJMAGQGZBKZQW-UHFFFAOYSA-N
• XLogP: 2.30
• TPSA: 86.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.47
LogP ≤ 5	2.30
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-[2-[4-(cyclopentanecarbonyl)piperazin-1-yl]ethyl]-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine;hydroiodide?

The IUPAC name of 1-[2-[4-(cyclopentanecarbonyl)piperazin-1-yl]ethyl]-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine;hydroiodide (CID 109429802) is 1-[2-[4-(cyclopentanecarbonyl)piperazin-1-yl]ethyl]-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine;hydroiodide.

What is the SMILES notation for 1-[2-[4-(cyclopentanecarbonyl)piperazin-1-yl]ethyl]-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine;hydroiodide?

The canonical SMILES for 1-[2-[4-(cyclopentanecarbonyl)piperazin-1-yl]ethyl]-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine;hydroiodide is CCN/C(=N\Cc1nc(C)c(C)o1)NCCN1CCN(C(=O)C2CCCC2)CC1.I.

What is the InChIKey of 1-[2-[4-(cyclopentanecarbonyl)piperazin-1-yl]ethyl]-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine;hydroiodide?

The InChIKey is JTJMAGQGZBKZQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36N6O2.HI/c1-4-22-21(24-15-19-25-16(2)17(3)29-19)23-9-10-26-11-13-27(14-12-26)20(28)18-7-5-6-8-18;/h18H,4-15H2,1-3H3,(H2,22,23,24);1H.

What are the key properties of 1-[2-[4-(cyclopentanecarbonyl)piperazin-1-yl]ethyl]-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine;hydroiodide?

1-[2-[4-(cyclopentanecarbonyl)piperazin-1-yl]ethyl]-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine;hydroiodide has a molecular weight of 532.47 g/mol, XLogP of 2.30, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[4-(cyclopentanecarbonyl)piperazin-1-yl]ethyl]-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine;hydroiodide is sourced from PubChem (CID 109429802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).