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

C24H40IN3O5 — CID 111869383

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

2-[3-(cyclopropylmethoxy)propyl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[4-(2-methoxyethoxy)butyl]guanidine;hydroiodide (PubChem CID 111869383) has the molecular formula C24H40IN3O5 and a molecular weight of 577.50 g/mol. Its IUPAC name is 2-[3-(cyclopropylmethoxy)propyl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[4-(2-methoxyethoxy)butyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-[3-(cyclopropylmethoxy)propyl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[4-(2-methoxyethoxy)butyl]guanidine;hydroiodide
• PubChem CID: 111869383
• Molecular Formula: C24H40IN3O5
• Molecular Weight: 577.50 g/mol
• Exact Mass: 577.20
• IUPAC Name: 2-[3-(cyclopropylmethoxy)propyl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[4-(2-methoxyethoxy)butyl]guanidine;hydroiodide
• SMILES: COCCOCCCCN/C(=N\CCCOCC1CC1)Nc1ccc2c(c1)OCCCO2.I
• InChI: InChI=1S/C24H39N3O5.HI/c1-28-16-17-29-12-3-2-10-25-24(26-11-4-13-30-19-20-6-7-20)27-21-8-9-22-23(18-21)32-15-5-14-31-22;/h8-9,18,20H,2-7,10-17,19H2,1H3,(H2,25,26,27);1H
• InChIKey: PGUMINCIGIACOT-UHFFFAOYSA-N
• XLogP: 4.08
• TPSA: 82.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.50
LogP ≤ 5	4.08
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-[3-(cyclopropylmethoxy)propyl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[4-(2-methoxyethoxy)butyl]guanidine;hydroiodide?

The IUPAC name of 2-[3-(cyclopropylmethoxy)propyl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[4-(2-methoxyethoxy)butyl]guanidine;hydroiodide (CID 111869383) is 2-[3-(cyclopropylmethoxy)propyl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[4-(2-methoxyethoxy)butyl]guanidine;hydroiodide.

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

The canonical SMILES for 2-[3-(cyclopropylmethoxy)propyl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[4-(2-methoxyethoxy)butyl]guanidine;hydroiodide is COCCOCCCCN/C(=N\CCCOCC1CC1)Nc1ccc2c(c1)OCCCO2.I.

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

The InChIKey is PGUMINCIGIACOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H39N3O5.HI/c1-28-16-17-29-12-3-2-10-25-24(26-11-4-13-30-19-20-6-7-20)27-21-8-9-22-23(18-21)32-15-5-14-31-22;/h8-9,18,20H,2-7,10-17,19H2,1H3,(H2,25,26,27);1H.

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

2-[3-(cyclopropylmethoxy)propyl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[4-(2-methoxyethoxy)butyl]guanidine;hydroiodide has a molecular weight of 577.50 g/mol, XLogP of 4.08, 15 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(cyclopropylmethoxy)propyl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[4-(2-methoxyethoxy)butyl]guanidine;hydroiodide is sourced from PubChem (CID 111869383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).