1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(2-methylphenyl)methyl]-3-[(6-methyl-2-pyridinyl)methyl]guanidine

C25H28N4O2 — CID 111862685

About 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(2-methylphenyl)methyl]-3-[(6-methyl-2-pyridinyl)methyl]guanidine

1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(2-methylphenyl)methyl]-3-[(6-methyl-2-pyridinyl)methyl]guanidine (PubChem CID 111862685) has the molecular formula C25H28N4O2 and a molecular weight of 416.53 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(2-methylphenyl)methyl]-3-[(6-methyl-2-pyridinyl)methyl]guanidine.

Molecular Properties

• Compound Name: 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(2-methylphenyl)methyl]-3-[(6-methyl-2-pyridinyl)methyl]guanidine
• PubChem CID: 111862685
• Molecular Formula: C25H28N4O2
• Molecular Weight: 416.53 g/mol
• Exact Mass: 416.22
• IUPAC Name: 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(2-methylphenyl)methyl]-3-[(6-methyl-2-pyridinyl)methyl]guanidine
• SMILES: Cc1cccc(CN/C(=N\Cc2ccccc2C)Nc2ccc3c(c2)OCCCO3)n1
• InChI: InChI=1S/C25H28N4O2/c1-18-7-3-4-9-20(18)16-26-25(27-17-22-10-5-8-19(2)28-22)29-21-11-12-23-24(15-21)31-14-6-13-30-23/h3-5,7-12,15H,6,13-14,16-17H2,1-2H3,(H2,26,27,29)
• InChIKey: DXKFEGGCLJKSCE-UHFFFAOYSA-N
• XLogP: 4.62
• TPSA: 67.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	416.53
LogP ≤ 5	4.62
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'}

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(2-methylphenyl)methyl]-3-[(6-methyl-2-pyridinyl)methyl]guanidine?

The IUPAC name of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(2-methylphenyl)methyl]-3-[(6-methyl-2-pyridinyl)methyl]guanidine (CID 111862685) is 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(2-methylphenyl)methyl]-3-[(6-methyl-2-pyridinyl)methyl]guanidine.

What is the SMILES notation for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(2-methylphenyl)methyl]-3-[(6-methyl-2-pyridinyl)methyl]guanidine?

The canonical SMILES for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(2-methylphenyl)methyl]-3-[(6-methyl-2-pyridinyl)methyl]guanidine is Cc1cccc(CN/C(=N\Cc2ccccc2C)Nc2ccc3c(c2)OCCCO3)n1.

What is the InChIKey of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(2-methylphenyl)methyl]-3-[(6-methyl-2-pyridinyl)methyl]guanidine?

The InChIKey is DXKFEGGCLJKSCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O2/c1-18-7-3-4-9-20(18)16-26-25(27-17-22-10-5-8-19(2)28-22)29-21-11-12-23-24(15-21)31-14-6-13-30-23/h3-5,7-12,15H,6,13-14,16-17H2,1-2H3,(H2,26,27,29).

What are the key properties of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(2-methylphenyl)methyl]-3-[(6-methyl-2-pyridinyl)methyl]guanidine?

1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(2-methylphenyl)methyl]-3-[(6-methyl-2-pyridinyl)methyl]guanidine has a molecular weight of 416.53 g/mol, XLogP of 4.62, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(2-methylphenyl)methyl]-3-[(6-methyl-2-pyridinyl)methyl]guanidine is sourced from PubChem (CID 111862685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).