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

C22H29IN4O2 — CID 111813559

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

2-[(1-benzylpyrrolidin-2-yl)methyl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine;hydroiodide (PubChem CID 111813559) has the molecular formula C22H29IN4O2 and a molecular weight of 508.40 g/mol. Its IUPAC name is 2-[(1-benzylpyrrolidin-2-yl)methyl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-[(1-benzylpyrrolidin-2-yl)methyl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine;hydroiodide
• PubChem CID: 111813559
• Molecular Formula: C22H29IN4O2
• Molecular Weight: 508.40 g/mol
• Exact Mass: 508.13
• IUPAC Name: 2-[(1-benzylpyrrolidin-2-yl)methyl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine;hydroiodide
• SMILES: I.N/C(=N\CC1CCCN1Cc1ccccc1)Nc1ccc2c(c1)OCCCO2
• InChI: InChI=1S/C22H28N4O2.HI/c23-22(25-18-9-10-20-21(14-18)28-13-5-12-27-20)24-15-19-8-4-11-26(19)16-17-6-2-1-3-7-17;/h1-3,6-7,9-10,14,19H,4-5,8,11-13,15-16H2,(H3,23,24,25);1H
• InChIKey: UXACBQNLBLIQQZ-UHFFFAOYSA-N
• XLogP: 3.86
• TPSA: 72.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.40
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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

The IUPAC name of 2-[(1-benzylpyrrolidin-2-yl)methyl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine;hydroiodide (CID 111813559) is 2-[(1-benzylpyrrolidin-2-yl)methyl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine;hydroiodide.

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

The canonical SMILES for 2-[(1-benzylpyrrolidin-2-yl)methyl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine;hydroiodide is I.N/C(=N\CC1CCCN1Cc1ccccc1)Nc1ccc2c(c1)OCCCO2.

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

The InChIKey is UXACBQNLBLIQQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O2.HI/c23-22(25-18-9-10-20-21(14-18)28-13-5-12-27-20)24-15-19-8-4-11-26(19)16-17-6-2-1-3-7-17;/h1-3,6-7,9-10,14,19H,4-5,8,11-13,15-16H2,(H3,23,24,25);1H.

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

2-[(1-benzylpyrrolidin-2-yl)methyl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine;hydroiodide has a molecular weight of 508.40 g/mol, XLogP of 3.86, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1-benzylpyrrolidin-2-yl)methyl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine;hydroiodide is sourced from PubChem (CID 111813559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).