2-[2-cyclopropyl-2-(dimethylamino)ethyl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide

C23H39IN4O4 — CID 111872188

About 2-[2-cyclopropyl-2-(dimethylamino)ethyl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide

2-[2-cyclopropyl-2-(dimethylamino)ethyl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide (PubChem CID 111872188) has the molecular formula C23H39IN4O4 and a molecular weight of 562.49 g/mol. Its IUPAC name is 2-[2-cyclopropyl-2-(dimethylamino)ethyl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-[2-cyclopropyl-2-(dimethylamino)ethyl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide
• PubChem CID: 111872188
• Molecular Formula: C23H39IN4O4
• Molecular Weight: 562.49 g/mol
• Exact Mass: 562.20
• IUPAC Name: 2-[2-cyclopropyl-2-(dimethylamino)ethyl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide
• SMILES: COCCOCCCN/C(=N\CC(C1CC1)N(C)C)Nc1ccc2c(c1)OCCCO2.I
• InChI: InChI=1S/C23H38N4O4.HI/c1-27(2)20(18-6-7-18)17-25-23(24-10-4-11-29-15-14-28-3)26-19-8-9-21-22(16-19)31-13-5-12-30-21;/h8-9,16,18,20H,4-7,10-15,17H2,1-3H3,(H2,24,25,26);1H
• InChIKey: MITIMJNITJYKAE-UHFFFAOYSA-N
• XLogP: 3.22
• TPSA: 76.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.49
LogP ≤ 5	3.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-cyclopropyl-2-(dimethylamino)ethyl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide?

The IUPAC name of 2-[2-cyclopropyl-2-(dimethylamino)ethyl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide (CID 111872188) is 2-[2-cyclopropyl-2-(dimethylamino)ethyl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide.

What is the SMILES notation for 2-[2-cyclopropyl-2-(dimethylamino)ethyl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide?

The canonical SMILES for 2-[2-cyclopropyl-2-(dimethylamino)ethyl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide is COCCOCCCN/C(=N\CC(C1CC1)N(C)C)Nc1ccc2c(c1)OCCCO2.I.

What is the InChIKey of 2-[2-cyclopropyl-2-(dimethylamino)ethyl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide?

The InChIKey is MITIMJNITJYKAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38N4O4.HI/c1-27(2)20(18-6-7-18)17-25-23(24-10-4-11-29-15-14-28-3)26-19-8-9-21-22(16-19)31-13-5-12-30-21;/h8-9,16,18,20H,4-7,10-15,17H2,1-3H3,(H2,24,25,26);1H.

What are the key properties of 2-[2-cyclopropyl-2-(dimethylamino)ethyl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide?

2-[2-cyclopropyl-2-(dimethylamino)ethyl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide has a molecular weight of 562.49 g/mol, XLogP of 3.22, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-cyclopropyl-2-(dimethylamino)ethyl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111872188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).