1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(3-phenoxypropyl)-3-(2-pyridin-3-ylethyl)guanidine;hydroiodide

C26H31IN4O3 — CID 111875556

About 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(3-phenoxypropyl)-3-(2-pyridin-3-ylethyl)guanidine;hydroiodide

1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(3-phenoxypropyl)-3-(2-pyridin-3-ylethyl)guanidine;hydroiodide (PubChem CID 111875556) has the molecular formula C26H31IN4O3 and a molecular weight of 574.46 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(3-phenoxypropyl)-3-(2-pyridin-3-ylethyl)guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(3-phenoxypropyl)-3-(2-pyridin-3-ylethyl)guanidine;hydroiodide
• PubChem CID: 111875556
• Molecular Formula: C26H31IN4O3
• Molecular Weight: 574.46 g/mol
• Exact Mass: 574.14
• IUPAC Name: 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(3-phenoxypropyl)-3-(2-pyridin-3-ylethyl)guanidine;hydroiodide
• SMILES: I.c1ccc(OCCC/N=C(\NCCc2cccnc2)Nc2ccc3c(c2)OCCCO3)cc1
• InChI: InChI=1S/C26H30N4O3.HI/c1-2-8-23(9-3-1)31-16-5-14-28-26(29-15-12-21-7-4-13-27-20-21)30-22-10-11-24-25(19-22)33-18-6-17-32-24;/h1-4,7-11,13,19-20H,5-6,12,14-18H2,(H2,28,29,30);1H
• InChIKey: RAIOYVUSVMMVNI-UHFFFAOYSA-N
• XLogP: 4.93
• TPSA: 77.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	574.46
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(3-phenoxypropyl)-3-(2-pyridin-3-ylethyl)guanidine;hydroiodide?

The IUPAC name of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(3-phenoxypropyl)-3-(2-pyridin-3-ylethyl)guanidine;hydroiodide (CID 111875556) is 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(3-phenoxypropyl)-3-(2-pyridin-3-ylethyl)guanidine;hydroiodide.

What is the SMILES notation for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(3-phenoxypropyl)-3-(2-pyridin-3-ylethyl)guanidine;hydroiodide?

The canonical SMILES for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(3-phenoxypropyl)-3-(2-pyridin-3-ylethyl)guanidine;hydroiodide is I.c1ccc(OCCC/N=C(\NCCc2cccnc2)Nc2ccc3c(c2)OCCCO3)cc1.

What is the InChIKey of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(3-phenoxypropyl)-3-(2-pyridin-3-ylethyl)guanidine;hydroiodide?

The InChIKey is RAIOYVUSVMMVNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O3.HI/c1-2-8-23(9-3-1)31-16-5-14-28-26(29-15-12-21-7-4-13-27-20-21)30-22-10-11-24-25(19-22)33-18-6-17-32-24;/h1-4,7-11,13,19-20H,5-6,12,14-18H2,(H2,28,29,30);1H.

What are the key properties of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(3-phenoxypropyl)-3-(2-pyridin-3-ylethyl)guanidine;hydroiodide?

1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(3-phenoxypropyl)-3-(2-pyridin-3-ylethyl)guanidine;hydroiodide has a molecular weight of 574.46 g/mol, XLogP of 4.93, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(3-phenoxypropyl)-3-(2-pyridin-3-ylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111875556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).