2-[[2-(azepan-1-ylmethyl)phenyl]methyl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine

C24H32N4O2 — CID 111802668

About 2-[[2-(azepan-1-ylmethyl)phenyl]methyl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine

2-[[2-(azepan-1-ylmethyl)phenyl]methyl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine (PubChem CID 111802668) has the molecular formula C24H32N4O2 and a molecular weight of 408.55 g/mol. Its IUPAC name is 2-[[2-(azepan-1-ylmethyl)phenyl]methyl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine.

Molecular Properties

• Compound Name: 2-[[2-(azepan-1-ylmethyl)phenyl]methyl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine
• PubChem CID: 111802668
• Molecular Formula: C24H32N4O2
• Molecular Weight: 408.55 g/mol
• Exact Mass: 408.25
• IUPAC Name: 2-[[2-(azepan-1-ylmethyl)phenyl]methyl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine
• SMILES: N/C(=N\Cc1ccccc1CN1CCCCCC1)Nc1ccc2c(c1)OCCCO2
• InChI: InChI=1S/C24H32N4O2/c25-24(27-21-10-11-22-23(16-21)30-15-7-14-29-22)26-17-19-8-3-4-9-20(19)18-28-12-5-1-2-6-13-28/h3-4,8-11,16H,1-2,5-7,12-15,17-18H2,(H3,25,26,27)
• InChIKey: KNGQZELQEYGUSE-UHFFFAOYSA-N
• XLogP: 4.15
• TPSA: 72.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	408.55
LogP ≤ 5	4.15
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 2-[[2-(azepan-1-ylmethyl)phenyl]methyl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine?

The IUPAC name of 2-[[2-(azepan-1-ylmethyl)phenyl]methyl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine (CID 111802668) is 2-[[2-(azepan-1-ylmethyl)phenyl]methyl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine.

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

The canonical SMILES for 2-[[2-(azepan-1-ylmethyl)phenyl]methyl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine is N/C(=N\Cc1ccccc1CN1CCCCCC1)Nc1ccc2c(c1)OCCCO2.

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

The InChIKey is KNGQZELQEYGUSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N4O2/c25-24(27-21-10-11-22-23(16-21)30-15-7-14-29-22)26-17-19-8-3-4-9-20(19)18-28-12-5-1-2-6-13-28/h3-4,8-11,16H,1-2,5-7,12-15,17-18H2,(H3,25,26,27).

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

2-[[2-(azepan-1-ylmethyl)phenyl]methyl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine has a molecular weight of 408.55 g/mol, XLogP of 4.15, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-(azepan-1-ylmethyl)phenyl]methyl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine is sourced from PubChem (CID 111802668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).