1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(6-methoxy-3-pyridinyl)methyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide

C23H27IN4O3S — CID 111861654

About 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(6-methoxy-3-pyridinyl)methyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide

1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(6-methoxy-3-pyridinyl)methyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide (PubChem CID 111861654) has the molecular formula C23H27IN4O3S and a molecular weight of 566.47 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(6-methoxy-3-pyridinyl)methyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(6-methoxy-3-pyridinyl)methyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
• PubChem CID: 111861654
• Molecular Formula: C23H27IN4O3S
• Molecular Weight: 566.47 g/mol
• Exact Mass: 566.08
• IUPAC Name: 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(6-methoxy-3-pyridinyl)methyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
• SMILES: COc1ccc(C/N=C(\NCCc2cccs2)Nc2ccc3c(c2)OCCCO3)cn1.I
• InChI: InChI=1S/C23H26N4O3S.HI/c1-28-22-8-5-17(15-25-22)16-26-23(24-10-9-19-4-2-13-31-19)27-18-6-7-20-21(14-18)30-12-3-11-29-20;/h2,4-8,13-15H,3,9-12,16H2,1H3,(H2,24,26,27);1H
• InChIKey: PUCGYMUFBNIQGK-UHFFFAOYSA-N
• XLogP: 4.73
• TPSA: 77.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.47
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(6-methoxy-3-pyridinyl)methyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide?

The IUPAC name of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(6-methoxy-3-pyridinyl)methyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide (CID 111861654) is 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(6-methoxy-3-pyridinyl)methyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide.

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

The canonical SMILES for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(6-methoxy-3-pyridinyl)methyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide is COc1ccc(C/N=C(\NCCc2cccs2)Nc2ccc3c(c2)OCCCO3)cn1.I.

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

The InChIKey is PUCGYMUFBNIQGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O3S.HI/c1-28-22-8-5-17(15-25-22)16-26-23(24-10-9-19-4-2-13-31-19)27-18-6-7-20-21(14-18)30-12-3-11-29-20;/h2,4-8,13-15H,3,9-12,16H2,1H3,(H2,24,26,27);1H.

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

1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(6-methoxy-3-pyridinyl)methyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide has a molecular weight of 566.47 g/mol, XLogP of 4.73, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(6-methoxy-3-pyridinyl)methyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111861654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).