1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(2-methoxyethyl)guanidine;hydroiodide

C13H20IN3O3 — CID 111022579

IUPAC1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(2-methoxyethyl)guanidine;hydroiodide
SMILESCOCC/N=C(\N)Nc1ccc2c(c1)OCCCO2.I
InChIInChI=1S/C13H19N3O3.HI/c1-17-8-5-15-13(14)16-10-3-4-11-12(9-10)19-7-2-6-18-11;/h3-4,9H,2,5-8H2,1H3,(H3,14,15,16);1H
InChIKeyUGCYYFMKXFUZCR-UHFFFAOYSA-N
MW393.23 g/mol
LogP1.84
Rot. Bonds4

About 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(2-methoxyethyl)guanidine;hydroiodide

1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(2-methoxyethyl)guanidine;hydroiodide (PubChem CID 111022579) has the molecular formula C13H20IN3O3 and a molecular weight of 393.23 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(2-methoxyethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(2-methoxyethyl)guanidine;hydroiodide
PubChem CID111022579
Molecular FormulaC13H20IN3O3
Molecular Weight393.23 g/mol
Exact Mass393.05
IUPAC Name1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(2-methoxyethyl)guanidine;hydroiodide
SMILESCOCC/N=C(\N)Nc1ccc2c(c1)OCCCO2.I
InChIInChI=1S/C13H19N3O3.HI/c1-17-8-5-15-13(14)16-10-3-4-11-12(9-10)19-7-2-6-18-11;/h3-4,9H,2,5-8H2,1H3,(H3,14,15,16);1H
InChIKeyUGCYYFMKXFUZCR-UHFFFAOYSA-N
XLogP1.84
TPSA78.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.23
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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'}

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Related Compounds

2-(2-cyclohexyloxyethyl)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine;hydroiodide
CID 119120195
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(2-phenylmethoxyethyl)guanidine;hydroiodide
CID 111600704
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[[4-(methoxymethyl)phenyl]methyl]guanidine
CID 119118555
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(E)-pent-3-enyl]guanidine;hydroiodide
CID 111813717
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[2-(propan-2-ylsulfamoyl)ethyl]guanidine;hydroiodide
CID 119120952
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[2-(4-propan-2-ylphenoxy)ethyl]guanidine
CID 111071989
2-[2-(3,4-difluorophenoxy)ethyl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine;hydroiodide
CID 111806155
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[2-(2-fluorophenoxy)ethyl]guanidine;hydroiodide
CID 119117214
2-(3-cyclopentyloxypropyl)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine;hydroiodide
CID 111090032
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(4-methylsulfanylbutyl)guanidine
CID 111816518
2-[4-(diethylamino)butyl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine;hydroiodide
CID 111060028
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[2-[2-(trifluoromethyl)phenoxy]ethyl]guanidine;hydroiodide
CID 111805647

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(2-methoxyethyl)guanidine;hydroiodide?
The IUPAC name of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(2-methoxyethyl)guanidine;hydroiodide (CID 111022579) is 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(2-methoxyethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(2-methoxyethyl)guanidine;hydroiodide?
The canonical SMILES for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(2-methoxyethyl)guanidine;hydroiodide is COCC/N=C(\N)Nc1ccc2c(c1)OCCCO2.I.
What is the InChIKey of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(2-methoxyethyl)guanidine;hydroiodide?
The InChIKey is UGCYYFMKXFUZCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O3.HI/c1-17-8-5-15-13(14)16-10-3-4-11-12(9-10)19-7-2-6-18-11;/h3-4,9H,2,5-8H2,1H3,(H3,14,15,16);1H.
What are the key properties of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(2-methoxyethyl)guanidine;hydroiodide?
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(2-methoxyethyl)guanidine;hydroiodide has a molecular weight of 393.23 g/mol, XLogP of 1.84, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(2-methoxyethyl)guanidine;hydroiodide is sourced from PubChem (CID 111022579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).