2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide

C24H38IN5O2 — CID 111749811

About 2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide

2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide (PubChem CID 111749811) has the molecular formula C24H38IN5O2 and a molecular weight of 555.51 g/mol. Its IUPAC name is 2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide
• PubChem CID: 111749811
• Molecular Formula: C24H38IN5O2
• Molecular Weight: 555.51 g/mol
• Exact Mass: 555.21
• IUPAC Name: 2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\CC(=O)N1CCC(Cc2ccccc2)CC1)NCCCN1CCCC1=O.I
• InChI: InChI=1S/C24H37N5O2.HI/c1-2-25-24(26-13-7-15-28-14-6-10-22(28)30)27-19-23(31)29-16-11-21(12-17-29)18-20-8-4-3-5-9-20;/h3-5,8-9,21H,2,6-7,10-19H2,1H3,(H2,25,26,27);1H
• InChIKey: LBLDQKWSAYPNHO-UHFFFAOYSA-N
• XLogP: 2.65
• TPSA: 77.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.51
LogP ≤ 5	2.65
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 2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide?

The IUPAC name of 2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide (CID 111749811) is 2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide.

What is the SMILES notation for 2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide?

The canonical SMILES for 2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide is CCN/C(=N\CC(=O)N1CCC(Cc2ccccc2)CC1)NCCCN1CCCC1=O.I.

What is the InChIKey of 2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide?

The InChIKey is LBLDQKWSAYPNHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H37N5O2.HI/c1-2-25-24(26-13-7-15-28-14-6-10-22(28)30)27-19-23(31)29-16-11-21(12-17-29)18-20-8-4-3-5-9-20;/h3-5,8-9,21H,2,6-7,10-19H2,1H3,(H2,25,26,27);1H.

What are the key properties of 2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide?

2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide has a molecular weight of 555.51 g/mol, XLogP of 2.65, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111749811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).