2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-ethyl-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide

C20H32ClIN4O3 — CID 110972344

About 2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-ethyl-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide

2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-ethyl-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide (PubChem CID 110972344) has the molecular formula C20H32ClIN4O3 and a molecular weight of 538.86 g/mol. Its IUPAC name is 2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-ethyl-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-ethyl-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
• PubChem CID: 110972344
• Molecular Formula: C20H32ClIN4O3
• Molecular Weight: 538.86 g/mol
• Exact Mass: 538.12
• IUPAC Name: 2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-ethyl-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1cc(Cl)c2c(c1)OCCCO2)NCCCN1CCOCC1.I
• InChI: InChI=1S/C20H31ClN4O3.HI/c1-2-22-20(23-5-3-6-25-7-11-26-12-8-25)24-15-16-13-17(21)19-18(14-16)27-9-4-10-28-19;/h13-14H,2-12,15H2,1H3,(H2,22,23,24);1H
• InChIKey: RWHOEVSAZHUZMP-UHFFFAOYSA-N
• XLogP: 2.90
• TPSA: 67.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.86
LogP ≤ 5	2.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-ethyl-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide?

The IUPAC name of 2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-ethyl-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide (CID 110972344) is 2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-ethyl-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide.

What is the SMILES notation for 2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-ethyl-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide?

The canonical SMILES for 2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-ethyl-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide is CCN/C(=N\Cc1cc(Cl)c2c(c1)OCCCO2)NCCCN1CCOCC1.I.

What is the InChIKey of 2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-ethyl-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide?

The InChIKey is RWHOEVSAZHUZMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31ClN4O3.HI/c1-2-22-20(23-5-3-6-25-7-11-26-12-8-25)24-15-16-13-17(21)19-18(14-16)27-9-4-10-28-19;/h13-14H,2-12,15H2,1H3,(H2,22,23,24);1H.

What are the key properties of 2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-ethyl-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide?

2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-ethyl-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide has a molecular weight of 538.86 g/mol, XLogP of 2.90, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-ethyl-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 110972344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).