1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[3-(2-methoxyethoxy)propyl]-2-[(2-methoxy-3-pyridinyl)methyl]guanidine

C23H32N4O5 — CID 111871837

About 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[3-(2-methoxyethoxy)propyl]-2-[(2-methoxy-3-pyridinyl)methyl]guanidine

1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[3-(2-methoxyethoxy)propyl]-2-[(2-methoxy-3-pyridinyl)methyl]guanidine (PubChem CID 111871837) has the molecular formula C23H32N4O5 and a molecular weight of 444.53 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[3-(2-methoxyethoxy)propyl]-2-[(2-methoxy-3-pyridinyl)methyl]guanidine.

Molecular Properties

• Compound Name: 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[3-(2-methoxyethoxy)propyl]-2-[(2-methoxy-3-pyridinyl)methyl]guanidine
• PubChem CID: 111871837
• Molecular Formula: C23H32N4O5
• Molecular Weight: 444.53 g/mol
• Exact Mass: 444.24
• IUPAC Name: 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[3-(2-methoxyethoxy)propyl]-2-[(2-methoxy-3-pyridinyl)methyl]guanidine
• SMILES: COCCOCCCN/C(=N\Cc1cccnc1OC)Nc1ccc2c(c1)OCCCO2
• InChI: InChI=1S/C23H32N4O5/c1-28-14-15-30-11-4-10-25-23(26-17-18-6-3-9-24-22(18)29-2)27-19-7-8-20-21(16-19)32-13-5-12-31-20/h3,6-9,16H,4-5,10-15,17H2,1-2H3,(H2,25,26,27)
• InChIKey: SPIOBPNTZZQZBL-UHFFFAOYSA-N
• XLogP: 2.86
• TPSA: 95.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	444.53
LogP ≤ 5	2.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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'}

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[3-(2-methoxyethoxy)propyl]-2-[(2-methoxy-3-pyridinyl)methyl]guanidine?

The IUPAC name of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[3-(2-methoxyethoxy)propyl]-2-[(2-methoxy-3-pyridinyl)methyl]guanidine (CID 111871837) is 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[3-(2-methoxyethoxy)propyl]-2-[(2-methoxy-3-pyridinyl)methyl]guanidine.

What is the SMILES notation for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[3-(2-methoxyethoxy)propyl]-2-[(2-methoxy-3-pyridinyl)methyl]guanidine?

The canonical SMILES for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[3-(2-methoxyethoxy)propyl]-2-[(2-methoxy-3-pyridinyl)methyl]guanidine is COCCOCCCN/C(=N\Cc1cccnc1OC)Nc1ccc2c(c1)OCCCO2.

What is the InChIKey of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[3-(2-methoxyethoxy)propyl]-2-[(2-methoxy-3-pyridinyl)methyl]guanidine?

The InChIKey is SPIOBPNTZZQZBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N4O5/c1-28-14-15-30-11-4-10-25-23(26-17-18-6-3-9-24-22(18)29-2)27-19-7-8-20-21(16-19)32-13-5-12-31-20/h3,6-9,16H,4-5,10-15,17H2,1-2H3,(H2,25,26,27).

What are the key properties of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[3-(2-methoxyethoxy)propyl]-2-[(2-methoxy-3-pyridinyl)methyl]guanidine?

1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[3-(2-methoxyethoxy)propyl]-2-[(2-methoxy-3-pyridinyl)methyl]guanidine has a molecular weight of 444.53 g/mol, XLogP of 2.86, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[3-(2-methoxyethoxy)propyl]-2-[(2-methoxy-3-pyridinyl)methyl]guanidine is sourced from PubChem (CID 111871837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).