1-ethyl-3-(3-oxo-3-pyrrolidin-1-ylpropyl)-2-[(1-piperidin-1-ylcyclohexyl)methyl]guanidine;hydroiodide

C22H42IN5O — CID 111292624

About 1-ethyl-3-(3-oxo-3-pyrrolidin-1-ylpropyl)-2-[(1-piperidin-1-ylcyclohexyl)methyl]guanidine;hydroiodide

1-ethyl-3-(3-oxo-3-pyrrolidin-1-ylpropyl)-2-[(1-piperidin-1-ylcyclohexyl)methyl]guanidine;hydroiodide (PubChem CID 111292624) has the molecular formula C22H42IN5O and a molecular weight of 519.52 g/mol. Its IUPAC name is 1-ethyl-3-(3-oxo-3-pyrrolidin-1-ylpropyl)-2-[(1-piperidin-1-ylcyclohexyl)methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-3-(3-oxo-3-pyrrolidin-1-ylpropyl)-2-[(1-piperidin-1-ylcyclohexyl)methyl]guanidine;hydroiodide
• PubChem CID: 111292624
• Molecular Formula: C22H42IN5O
• Molecular Weight: 519.52 g/mol
• Exact Mass: 519.24
• IUPAC Name: 1-ethyl-3-(3-oxo-3-pyrrolidin-1-ylpropyl)-2-[(1-piperidin-1-ylcyclohexyl)methyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\CC1(N2CCCCC2)CCCCC1)NCCC(=O)N1CCCC1.I
• InChI: InChI=1S/C22H41N5O.HI/c1-2-23-21(24-14-11-20(28)26-15-9-10-16-26)25-19-22(12-5-3-6-13-22)27-17-7-4-8-18-27;/h2-19H2,1H3,(H2,23,24,25);1H
• InChIKey: LVUKXYOSDULSMQ-UHFFFAOYSA-N
• XLogP: 3.36
• TPSA: 59.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.52
LogP ≤ 5	3.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

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-ethyl-3-(3-oxo-3-pyrrolidin-1-ylpropyl)-2-[(1-piperidin-1-ylcyclohexyl)methyl]guanidine;hydroiodide?

The IUPAC name of 1-ethyl-3-(3-oxo-3-pyrrolidin-1-ylpropyl)-2-[(1-piperidin-1-ylcyclohexyl)methyl]guanidine;hydroiodide (CID 111292624) is 1-ethyl-3-(3-oxo-3-pyrrolidin-1-ylpropyl)-2-[(1-piperidin-1-ylcyclohexyl)methyl]guanidine;hydroiodide.

What is the SMILES notation for 1-ethyl-3-(3-oxo-3-pyrrolidin-1-ylpropyl)-2-[(1-piperidin-1-ylcyclohexyl)methyl]guanidine;hydroiodide?

The canonical SMILES for 1-ethyl-3-(3-oxo-3-pyrrolidin-1-ylpropyl)-2-[(1-piperidin-1-ylcyclohexyl)methyl]guanidine;hydroiodide is CCN/C(=N\CC1(N2CCCCC2)CCCCC1)NCCC(=O)N1CCCC1.I.

What is the InChIKey of 1-ethyl-3-(3-oxo-3-pyrrolidin-1-ylpropyl)-2-[(1-piperidin-1-ylcyclohexyl)methyl]guanidine;hydroiodide?

The InChIKey is LVUKXYOSDULSMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H41N5O.HI/c1-2-23-21(24-14-11-20(28)26-15-9-10-16-26)25-19-22(12-5-3-6-13-22)27-17-7-4-8-18-27;/h2-19H2,1H3,(H2,23,24,25);1H.

What are the key properties of 1-ethyl-3-(3-oxo-3-pyrrolidin-1-ylpropyl)-2-[(1-piperidin-1-ylcyclohexyl)methyl]guanidine;hydroiodide?

1-ethyl-3-(3-oxo-3-pyrrolidin-1-ylpropyl)-2-[(1-piperidin-1-ylcyclohexyl)methyl]guanidine;hydroiodide has a molecular weight of 519.52 g/mol, XLogP of 3.36, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-3-(3-oxo-3-pyrrolidin-1-ylpropyl)-2-[(1-piperidin-1-ylcyclohexyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111292624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).