1-ethyl-3-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]-2-[3-(2-oxoazepan-1-yl)propyl]guanidine;hydroiodide

C21H40IN5O2 — CID 111348629

About 1-ethyl-3-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]-2-[3-(2-oxoazepan-1-yl)propyl]guanidine;hydroiodide

1-ethyl-3-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]-2-[3-(2-oxoazepan-1-yl)propyl]guanidine;hydroiodide (PubChem CID 111348629) has the molecular formula C21H40IN5O2 and a molecular weight of 521.49 g/mol. Its IUPAC name is 1-ethyl-3-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]-2-[3-(2-oxoazepan-1-yl)propyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-3-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]-2-[3-(2-oxoazepan-1-yl)propyl]guanidine;hydroiodide
• PubChem CID: 111348629
• Molecular Formula: C21H40IN5O2
• Molecular Weight: 521.49 g/mol
• Exact Mass: 521.22
• IUPAC Name: 1-ethyl-3-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]-2-[3-(2-oxoazepan-1-yl)propyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\CCCN1CCCCCC1=O)NCCC(=O)N1CCCC(C)C1.I
• InChI: InChI=1S/C21H39N5O2.HI/c1-3-22-21(23-12-8-16-25-14-6-4-5-10-19(25)27)24-13-11-20(28)26-15-7-9-18(2)17-26;/h18H,3-17H2,1-2H3,(H2,22,23,24);1H
• InChIKey: CCCNHVMGXYQNME-UHFFFAOYSA-N
• XLogP: 2.60
• TPSA: 77.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.49
LogP ≤ 5	2.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]-2-[3-(2-oxoazepan-1-yl)propyl]guanidine;hydroiodide?

The IUPAC name of 1-ethyl-3-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]-2-[3-(2-oxoazepan-1-yl)propyl]guanidine;hydroiodide (CID 111348629) is 1-ethyl-3-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]-2-[3-(2-oxoazepan-1-yl)propyl]guanidine;hydroiodide.

What is the SMILES notation for 1-ethyl-3-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]-2-[3-(2-oxoazepan-1-yl)propyl]guanidine;hydroiodide?

The canonical SMILES for 1-ethyl-3-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]-2-[3-(2-oxoazepan-1-yl)propyl]guanidine;hydroiodide is CCN/C(=N\CCCN1CCCCCC1=O)NCCC(=O)N1CCCC(C)C1.I.

What is the InChIKey of 1-ethyl-3-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]-2-[3-(2-oxoazepan-1-yl)propyl]guanidine;hydroiodide?

The InChIKey is CCCNHVMGXYQNME-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H39N5O2.HI/c1-3-22-21(23-12-8-16-25-14-6-4-5-10-19(25)27)24-13-11-20(28)26-15-7-9-18(2)17-26;/h18H,3-17H2,1-2H3,(H2,22,23,24);1H.

What are the key properties of 1-ethyl-3-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]-2-[3-(2-oxoazepan-1-yl)propyl]guanidine;hydroiodide?

1-ethyl-3-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]-2-[3-(2-oxoazepan-1-yl)propyl]guanidine;hydroiodide has a molecular weight of 521.49 g/mol, XLogP of 2.60, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-3-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]-2-[3-(2-oxoazepan-1-yl)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111348629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).