1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(2-methylpyrazol-3-yl)methyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide

C23H34IN5O4 — CID 111872732

About 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(2-methylpyrazol-3-yl)methyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide

1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(2-methylpyrazol-3-yl)methyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide (PubChem CID 111872732) has the molecular formula C23H34IN5O4 and a molecular weight of 571.46 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(2-methylpyrazol-3-yl)methyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(2-methylpyrazol-3-yl)methyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
• PubChem CID: 111872732
• Molecular Formula: C23H34IN5O4
• Molecular Weight: 571.46 g/mol
• Exact Mass: 571.17
• IUPAC Name: 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(2-methylpyrazol-3-yl)methyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
• SMILES: Cn1nccc1C/N=C(\NCCCOCC1CCCO1)Nc1ccc2c(c1)OCCCO2.I
• InChI: InChI=1S/C23H33N5O4.HI/c1-28-19(8-10-26-28)16-25-23(24-9-3-11-29-17-20-5-2-12-30-20)27-18-6-7-21-22(15-18)32-14-4-13-31-21;/h6-8,10,15,20H,2-5,9,11-14,16-17H2,1H3,(H2,24,25,27);1H
• InChIKey: SPXSGZCNDCREIC-UHFFFAOYSA-N
• XLogP: 3.34
• TPSA: 91.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.46
LogP ≤ 5	3.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-[(2-methylpyrazol-3-yl)methyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide?

The IUPAC name of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(2-methylpyrazol-3-yl)methyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide (CID 111872732) is 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(2-methylpyrazol-3-yl)methyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide.

What is the SMILES notation for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(2-methylpyrazol-3-yl)methyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide?

The canonical SMILES for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(2-methylpyrazol-3-yl)methyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide is Cn1nccc1C/N=C(\NCCCOCC1CCCO1)Nc1ccc2c(c1)OCCCO2.I.

What is the InChIKey of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(2-methylpyrazol-3-yl)methyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide?

The InChIKey is SPXSGZCNDCREIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N5O4.HI/c1-28-19(8-10-26-28)16-25-23(24-9-3-11-29-17-20-5-2-12-30-20)27-18-6-7-21-22(15-18)32-14-4-13-31-21;/h6-8,10,15,20H,2-5,9,11-14,16-17H2,1H3,(H2,24,25,27);1H.

What are the key properties of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(2-methylpyrazol-3-yl)methyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide?

1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(2-methylpyrazol-3-yl)methyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide has a molecular weight of 571.46 g/mol, XLogP of 3.34, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(2-methylpyrazol-3-yl)methyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111872732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).