1-ethyl-2-[3-(2-methylpiperidin-1-yl)propyl]-3-[3-(2-oxopyrrolidin-1-yl)pentyl]guanidine;hydroiodide

C21H42IN5O — CID 111371258

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

1-ethyl-2-[3-(2-methylpiperidin-1-yl)propyl]-3-[3-(2-oxopyrrolidin-1-yl)pentyl]guanidine;hydroiodide (PubChem CID 111371258) has the molecular formula C21H42IN5O and a molecular weight of 507.51 g/mol. Its IUPAC name is 1-ethyl-2-[3-(2-methylpiperidin-1-yl)propyl]-3-[3-(2-oxopyrrolidin-1-yl)pentyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-2-[3-(2-methylpiperidin-1-yl)propyl]-3-[3-(2-oxopyrrolidin-1-yl)pentyl]guanidine;hydroiodide
• PubChem CID: 111371258
• Molecular Formula: C21H42IN5O
• Molecular Weight: 507.51 g/mol
• Exact Mass: 507.24
• IUPAC Name: 1-ethyl-2-[3-(2-methylpiperidin-1-yl)propyl]-3-[3-(2-oxopyrrolidin-1-yl)pentyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\CCCN1CCCCC1C)NCCC(CC)N1CCCC1=O.I
• InChI: InChI=1S/C21H41N5O.HI/c1-4-19(26-17-8-11-20(26)27)12-14-24-21(22-5-2)23-13-9-16-25-15-7-6-10-18(25)3;/h18-19H,4-17H2,1-3H3,(H2,22,23,24);1H
• InChIKey: ZMBLYSGNOXBZLG-UHFFFAOYSA-N
• XLogP: 3.22
• TPSA: 59.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.51
LogP ≤ 5	3.22
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-2-[3-(2-methylpiperidin-1-yl)propyl]-3-[3-(2-oxopyrrolidin-1-yl)pentyl]guanidine;hydroiodide?

The IUPAC name of 1-ethyl-2-[3-(2-methylpiperidin-1-yl)propyl]-3-[3-(2-oxopyrrolidin-1-yl)pentyl]guanidine;hydroiodide (CID 111371258) is 1-ethyl-2-[3-(2-methylpiperidin-1-yl)propyl]-3-[3-(2-oxopyrrolidin-1-yl)pentyl]guanidine;hydroiodide.

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

The canonical SMILES for 1-ethyl-2-[3-(2-methylpiperidin-1-yl)propyl]-3-[3-(2-oxopyrrolidin-1-yl)pentyl]guanidine;hydroiodide is CCN/C(=N\CCCN1CCCCC1C)NCCC(CC)N1CCCC1=O.I.

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

The InChIKey is ZMBLYSGNOXBZLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H41N5O.HI/c1-4-19(26-17-8-11-20(26)27)12-14-24-21(22-5-2)23-13-9-16-25-15-7-6-10-18(25)3;/h18-19H,4-17H2,1-3H3,(H2,22,23,24);1H.

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

1-ethyl-2-[3-(2-methylpiperidin-1-yl)propyl]-3-[3-(2-oxopyrrolidin-1-yl)pentyl]guanidine;hydroiodide has a molecular weight of 507.51 g/mol, XLogP of 3.22, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-2-[3-(2-methylpiperidin-1-yl)propyl]-3-[3-(2-oxopyrrolidin-1-yl)pentyl]guanidine;hydroiodide is sourced from PubChem (CID 111371258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).