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

C24H41IN4O3 — CID 111871416

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

1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(1-ethylpyrrolidin-3-yl)methyl]-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide (PubChem CID 111871416) has the molecular formula C24H41IN4O3 and a molecular weight of 560.52 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(1-ethylpyrrolidin-3-yl)methyl]-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(1-ethylpyrrolidin-3-yl)methyl]-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
• PubChem CID: 111871416
• Molecular Formula: C24H41IN4O3
• Molecular Weight: 560.52 g/mol
• Exact Mass: 560.22
• IUPAC Name: 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(1-ethylpyrrolidin-3-yl)methyl]-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
• SMILES: CCN1CCC(C/N=C(\NCCCOCC(C)C)Nc2ccc3c(c2)OCCCO3)C1.I
• InChI: InChI=1S/C24H40N4O3.HI/c1-4-28-11-9-20(17-28)16-26-24(25-10-5-12-29-18-19(2)3)27-21-7-8-22-23(15-21)31-14-6-13-30-22;/h7-8,15,19-20H,4-6,9-14,16-18H2,1-3H3,(H2,25,26,27);1H
• InChIKey: VVSYXPLFFMTXKP-UHFFFAOYSA-N
• XLogP: 4.23
• TPSA: 67.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.52
LogP ≤ 5	4.23
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-[(1-ethylpyrrolidin-3-yl)methyl]-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide?

The IUPAC name of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(1-ethylpyrrolidin-3-yl)methyl]-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide (CID 111871416) is 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(1-ethylpyrrolidin-3-yl)methyl]-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide.

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

The canonical SMILES for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(1-ethylpyrrolidin-3-yl)methyl]-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide is CCN1CCC(C/N=C(\NCCCOCC(C)C)Nc2ccc3c(c2)OCCCO3)C1.I.

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

The InChIKey is VVSYXPLFFMTXKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H40N4O3.HI/c1-4-28-11-9-20(17-28)16-26-24(25-10-5-12-29-18-19(2)3)27-21-7-8-22-23(15-21)31-14-6-13-30-22;/h7-8,15,19-20H,4-6,9-14,16-18H2,1-3H3,(H2,25,26,27);1H.

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

1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(1-ethylpyrrolidin-3-yl)methyl]-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide has a molecular weight of 560.52 g/mol, XLogP of 4.23, 10 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-[(1-ethylpyrrolidin-3-yl)methyl]-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111871416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).