2-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide

C22H36ClIN4O — CID 111262820

About 2-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide

2-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide (PubChem CID 111262820) has the molecular formula C22H36ClIN4O and a molecular weight of 534.91 g/mol. Its IUPAC name is 2-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide
• PubChem CID: 111262820
• Molecular Formula: C22H36ClIN4O
• Molecular Weight: 534.91 g/mol
• Exact Mass: 534.16
• IUPAC Name: 2-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\CC1(c2cccc(Cl)c2)CCOCC1)NCC1CCCN1CC.I
• InChI: InChI=1S/C22H35ClN4O.HI/c1-3-24-21(25-16-20-9-6-12-27(20)4-2)26-17-22(10-13-28-14-11-22)18-7-5-8-19(23)15-18;/h5,7-8,15,20H,3-4,6,9-14,16-17H2,1-2H3,(H2,24,25,26);1H
• InChIKey: CGZDBMQHXGIJGQ-UHFFFAOYSA-N
• XLogP: 4.05
• TPSA: 48.89 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	534.91
LogP ≤ 5	4.05
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 2-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide?

The IUPAC name of 2-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide (CID 111262820) is 2-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide.

What is the SMILES notation for 2-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide?

The canonical SMILES for 2-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide is CCN/C(=N\CC1(c2cccc(Cl)c2)CCOCC1)NCC1CCCN1CC.I.

What is the InChIKey of 2-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide?

The InChIKey is CGZDBMQHXGIJGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35ClN4O.HI/c1-3-24-21(25-16-20-9-6-12-27(20)4-2)26-17-22(10-13-28-14-11-22)18-7-5-8-19(23)15-18;/h5,7-8,15,20H,3-4,6,9-14,16-17H2,1-2H3,(H2,24,25,26);1H.

What are the key properties of 2-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide?

2-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide has a molecular weight of 534.91 g/mol, XLogP of 4.05, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111262820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).