2-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-1-[2-(furan-2-yl)ethyl]-3-(oxan-2-ylmethyl)guanidine;hydroiodide

C23H32IN3O4 — CID 110051223

About 2-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-1-[2-(furan-2-yl)ethyl]-3-(oxan-2-ylmethyl)guanidine;hydroiodide

2-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-1-[2-(furan-2-yl)ethyl]-3-(oxan-2-ylmethyl)guanidine;hydroiodide (PubChem CID 110051223) has the molecular formula C23H32IN3O4 and a molecular weight of 541.43 g/mol. Its IUPAC name is 2-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-1-[2-(furan-2-yl)ethyl]-3-(oxan-2-ylmethyl)guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-1-[2-(furan-2-yl)ethyl]-3-(oxan-2-ylmethyl)guanidine;hydroiodide
• PubChem CID: 110051223
• Molecular Formula: C23H32IN3O4
• Molecular Weight: 541.43 g/mol
• Exact Mass: 541.14
• IUPAC Name: 2-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-1-[2-(furan-2-yl)ethyl]-3-(oxan-2-ylmethyl)guanidine;hydroiodide
• SMILES: I.c1coc(CCN/C(=N\Cc2cccc3c2OCCCO3)NCC2CCCCO2)c1
• InChI: InChI=1S/C23H31N3O4.HI/c1-2-12-28-20(7-1)17-26-23(24-11-10-19-8-4-13-27-19)25-16-18-6-3-9-21-22(18)30-15-5-14-29-21;/h3-4,6,8-9,13,20H,1-2,5,7,10-12,14-17H2,(H2,24,25,26);1H
• InChIKey: ZAQJSRPUPCTVMM-UHFFFAOYSA-N
• XLogP: 3.91
• TPSA: 77.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.43
LogP ≤ 5	3.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'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-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-1-[2-(furan-2-yl)ethyl]-3-(oxan-2-ylmethyl)guanidine;hydroiodide?

The IUPAC name of 2-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-1-[2-(furan-2-yl)ethyl]-3-(oxan-2-ylmethyl)guanidine;hydroiodide (CID 110051223) is 2-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-1-[2-(furan-2-yl)ethyl]-3-(oxan-2-ylmethyl)guanidine;hydroiodide.

What is the SMILES notation for 2-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-1-[2-(furan-2-yl)ethyl]-3-(oxan-2-ylmethyl)guanidine;hydroiodide?

The canonical SMILES for 2-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-1-[2-(furan-2-yl)ethyl]-3-(oxan-2-ylmethyl)guanidine;hydroiodide is I.c1coc(CCN/C(=N\Cc2cccc3c2OCCCO3)NCC2CCCCO2)c1.

What is the InChIKey of 2-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-1-[2-(furan-2-yl)ethyl]-3-(oxan-2-ylmethyl)guanidine;hydroiodide?

The InChIKey is ZAQJSRPUPCTVMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O4.HI/c1-2-12-28-20(7-1)17-26-23(24-11-10-19-8-4-13-27-19)25-16-18-6-3-9-21-22(18)30-15-5-14-29-21;/h3-4,6,8-9,13,20H,1-2,5,7,10-12,14-17H2,(H2,24,25,26);1H.

What are the key properties of 2-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-1-[2-(furan-2-yl)ethyl]-3-(oxan-2-ylmethyl)guanidine;hydroiodide?

2-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-1-[2-(furan-2-yl)ethyl]-3-(oxan-2-ylmethyl)guanidine;hydroiodide has a molecular weight of 541.43 g/mol, XLogP of 3.91, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-1-[2-(furan-2-yl)ethyl]-3-(oxan-2-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 110051223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).