2-[2-(3-chlorophenyl)-2-pyrrolidin-1-ylethyl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine;hydroiodide

C22H28ClIN4O2 — CID 111054554

About 2-[2-(3-chlorophenyl)-2-pyrrolidin-1-ylethyl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine;hydroiodide

2-[2-(3-chlorophenyl)-2-pyrrolidin-1-ylethyl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine;hydroiodide (PubChem CID 111054554) has the molecular formula C22H28ClIN4O2 and a molecular weight of 542.85 g/mol. Its IUPAC name is 2-[2-(3-chlorophenyl)-2-pyrrolidin-1-ylethyl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-[2-(3-chlorophenyl)-2-pyrrolidin-1-ylethyl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine;hydroiodide
• PubChem CID: 111054554
• Molecular Formula: C22H28ClIN4O2
• Molecular Weight: 542.85 g/mol
• Exact Mass: 542.09
• IUPAC Name: 2-[2-(3-chlorophenyl)-2-pyrrolidin-1-ylethyl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine;hydroiodide
• SMILES: I.N/C(=N\CC(c1cccc(Cl)c1)N1CCCC1)Nc1ccc2c(c1)OCCCO2
• InChI: InChI=1S/C22H27ClN4O2.HI/c23-17-6-3-5-16(13-17)19(27-9-1-2-10-27)15-25-22(24)26-18-7-8-20-21(14-18)29-12-4-11-28-20;/h3,5-8,13-14,19H,1-2,4,9-12,15H2,(H3,24,25,26);1H
• InChIKey: KLAIHCIDESRSDK-UHFFFAOYSA-N
• XLogP: 4.68
• TPSA: 72.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.85
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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-[2-(3-chlorophenyl)-2-pyrrolidin-1-ylethyl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine;hydroiodide?

The IUPAC name of 2-[2-(3-chlorophenyl)-2-pyrrolidin-1-ylethyl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine;hydroiodide (CID 111054554) is 2-[2-(3-chlorophenyl)-2-pyrrolidin-1-ylethyl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine;hydroiodide.

What is the SMILES notation for 2-[2-(3-chlorophenyl)-2-pyrrolidin-1-ylethyl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine;hydroiodide?

The canonical SMILES for 2-[2-(3-chlorophenyl)-2-pyrrolidin-1-ylethyl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine;hydroiodide is I.N/C(=N\CC(c1cccc(Cl)c1)N1CCCC1)Nc1ccc2c(c1)OCCCO2.

What is the InChIKey of 2-[2-(3-chlorophenyl)-2-pyrrolidin-1-ylethyl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine;hydroiodide?

The InChIKey is KLAIHCIDESRSDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClN4O2.HI/c23-17-6-3-5-16(13-17)19(27-9-1-2-10-27)15-25-22(24)26-18-7-8-20-21(14-18)29-12-4-11-28-20;/h3,5-8,13-14,19H,1-2,4,9-12,15H2,(H3,24,25,26);1H.

What are the key properties of 2-[2-(3-chlorophenyl)-2-pyrrolidin-1-ylethyl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine;hydroiodide?

2-[2-(3-chlorophenyl)-2-pyrrolidin-1-ylethyl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine;hydroiodide has a molecular weight of 542.85 g/mol, XLogP of 4.68, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(3-chlorophenyl)-2-pyrrolidin-1-ylethyl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine;hydroiodide is sourced from PubChem (CID 111054554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).