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

C22H29IN4O3 — CID 111051021

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

1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[[3-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111051021) has the molecular formula C22H29IN4O3 and a molecular weight of 524.40 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[[3-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[[3-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
• PubChem CID: 111051021
• Molecular Formula: C22H29IN4O3
• Molecular Weight: 524.40 g/mol
• Exact Mass: 524.13
• IUPAC Name: 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[[3-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
• SMILES: I.N/C(=N\Cc1cccc(CN2CCOCC2)c1)Nc1ccc2c(c1)OCCCO2
• InChI: InChI=1S/C22H28N4O3.HI/c23-22(25-19-5-6-20-21(14-19)29-10-2-9-28-20)24-15-17-3-1-4-18(13-17)16-26-7-11-27-12-8-26;/h1,3-6,13-14H,2,7-12,15-16H2,(H3,23,24,25);1H
• InChIKey: YMBODWOKQVVJQT-UHFFFAOYSA-N
• XLogP: 3.22
• TPSA: 81.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.40
LogP ≤ 5	3.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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-[[3-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide?

The IUPAC name of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[[3-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide (CID 111051021) is 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[[3-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide.

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

The canonical SMILES for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[[3-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide is I.N/C(=N\Cc1cccc(CN2CCOCC2)c1)Nc1ccc2c(c1)OCCCO2.

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

The InChIKey is YMBODWOKQVVJQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O3.HI/c23-22(25-19-5-6-20-21(14-19)29-10-2-9-28-20)24-15-17-3-1-4-18(13-17)16-26-7-11-27-12-8-26;/h1,3-6,13-14H,2,7-12,15-16H2,(H3,23,24,25);1H.

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

1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[[3-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 524.40 g/mol, XLogP of 3.22, 5 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-[[3-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111051021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).