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

C23H30IN5O3 — CID 111862214

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

1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[2-(furan-2-yl)ethyl]-2-[3-(4-methylpyrazol-1-yl)propyl]guanidine;hydroiodide (PubChem CID 111862214) has the molecular formula C23H30IN5O3 and a molecular weight of 551.43 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[2-(furan-2-yl)ethyl]-2-[3-(4-methylpyrazol-1-yl)propyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[2-(furan-2-yl)ethyl]-2-[3-(4-methylpyrazol-1-yl)propyl]guanidine;hydroiodide
• PubChem CID: 111862214
• Molecular Formula: C23H30IN5O3
• Molecular Weight: 551.43 g/mol
• Exact Mass: 551.14
• IUPAC Name: 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[2-(furan-2-yl)ethyl]-2-[3-(4-methylpyrazol-1-yl)propyl]guanidine;hydroiodide
• SMILES: Cc1cnn(CCC/N=C(\NCCc2ccco2)Nc2ccc3c(c2)OCCCO3)c1.I
• InChI: InChI=1S/C23H29N5O3.HI/c1-18-16-26-28(17-18)11-3-9-24-23(25-10-8-20-5-2-12-29-20)27-19-6-7-21-22(15-19)31-14-4-13-30-21;/h2,5-7,12,15-17H,3-4,8-11,13-14H2,1H3,(H2,24,25,27);1H
• InChIKey: MCMTUUFSNQKNAH-UHFFFAOYSA-N
• XLogP: 4.25
• TPSA: 85.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.43
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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)-3-[2-(furan-2-yl)ethyl]-2-[3-(4-methylpyrazol-1-yl)propyl]guanidine;hydroiodide?

The IUPAC name of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[2-(furan-2-yl)ethyl]-2-[3-(4-methylpyrazol-1-yl)propyl]guanidine;hydroiodide (CID 111862214) is 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[2-(furan-2-yl)ethyl]-2-[3-(4-methylpyrazol-1-yl)propyl]guanidine;hydroiodide.

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

The canonical SMILES for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[2-(furan-2-yl)ethyl]-2-[3-(4-methylpyrazol-1-yl)propyl]guanidine;hydroiodide is Cc1cnn(CCC/N=C(\NCCc2ccco2)Nc2ccc3c(c2)OCCCO3)c1.I.

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

The InChIKey is MCMTUUFSNQKNAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O3.HI/c1-18-16-26-28(17-18)11-3-9-24-23(25-10-8-20-5-2-12-29-20)27-19-6-7-21-22(15-19)31-14-4-13-30-21;/h2,5-7,12,15-17H,3-4,8-11,13-14H2,1H3,(H2,24,25,27);1H.

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

1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[2-(furan-2-yl)ethyl]-2-[3-(4-methylpyrazol-1-yl)propyl]guanidine;hydroiodide has a molecular weight of 551.43 g/mol, XLogP of 4.25, 8 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)-3-[2-(furan-2-yl)ethyl]-2-[3-(4-methylpyrazol-1-yl)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111862214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).