1-ethyl-2-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide

C22H37IN6O — CID 111146334

About 1-ethyl-2-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide

1-ethyl-2-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide (PubChem CID 111146334) has the molecular formula C22H37IN6O and a molecular weight of 528.48 g/mol. Its IUPAC name is 1-ethyl-2-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-2-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide
• PubChem CID: 111146334
• Molecular Formula: C22H37IN6O
• Molecular Weight: 528.48 g/mol
• Exact Mass: 528.21
• IUPAC Name: 1-ethyl-2-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1ccc(N2CCC(C)CC2)nc1)NCCCN1CCCC1=O.I
• InChI: InChI=1S/C22H36N6O.HI/c1-3-23-22(24-11-5-13-28-12-4-6-21(28)29)26-17-19-7-8-20(25-16-19)27-14-9-18(2)10-15-27;/h7-8,16,18H,3-6,9-15,17H2,1-2H3,(H2,23,24,26);1H
• InChIKey: FEJDQIDQMRBIBX-UHFFFAOYSA-N
• XLogP: 3.00
• TPSA: 72.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.48
LogP ≤ 5	3.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide?

The IUPAC name of 1-ethyl-2-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide (CID 111146334) is 1-ethyl-2-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide.

What is the SMILES notation for 1-ethyl-2-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide?

The canonical SMILES for 1-ethyl-2-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccc(N2CCC(C)CC2)nc1)NCCCN1CCCC1=O.I.

What is the InChIKey of 1-ethyl-2-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide?

The InChIKey is FEJDQIDQMRBIBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36N6O.HI/c1-3-23-22(24-11-5-13-28-12-4-6-21(28)29)26-17-19-7-8-20(25-16-19)27-14-9-18(2)10-15-27;/h7-8,16,18H,3-6,9-15,17H2,1-2H3,(H2,23,24,26);1H.

What are the key properties of 1-ethyl-2-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide?

1-ethyl-2-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide has a molecular weight of 528.48 g/mol, XLogP of 3.00, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-2-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111146334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).