N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-ethyl-N'-methylthiomorpholine-4-carboximidamide;hydroiodide

C18H28IN3O2S — CID 109486185

IUPACN-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-ethyl-N'-methylthiomorpholine-4-carboximidamide;hydroiodide
SMILESCCC1CN(/C(=N\C)NCc2ccc3c(c2)OCCCO3)CCS1.I
InChIInChI=1S/C18H27N3O2S.HI/c1-3-15-13-21(7-10-24-15)18(19-2)20-12-14-5-6-16-17(11-14)23-9-4-8-22-16;/h5-6,11,15H,3-4,7-10,12-13H2,1-2H3,(H,19,20);1H
InChIKeyKIIFRAGCPMYYBG-UHFFFAOYSA-N
MW477.41 g/mol
LogP3.37
Rot. Bonds3

About N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-ethyl-N'-methylthiomorpholine-4-carboximidamide;hydroiodide

N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-ethyl-N'-methylthiomorpholine-4-carboximidamide;hydroiodide (PubChem CID 109486185) has the molecular formula C18H28IN3O2S and a molecular weight of 477.41 g/mol. Its IUPAC name is N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-ethyl-N'-methylthiomorpholine-4-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-ethyl-N'-methylthiomorpholine-4-carboximidamide;hydroiodide
PubChem CID109486185
Molecular FormulaC18H28IN3O2S
Molecular Weight477.41 g/mol
Exact Mass477.09
IUPAC NameN-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-ethyl-N'-methylthiomorpholine-4-carboximidamide;hydroiodide
SMILESCCC1CN(/C(=N\C)NCc2ccc3c(c2)OCCCO3)CCS1.I
InChIInChI=1S/C18H27N3O2S.HI/c1-3-15-13-21(7-10-24-15)18(19-2)20-12-14-5-6-16-17(11-14)23-9-4-8-22-16;/h5-6,11,15H,3-4,7-10,12-13H2,1-2H3,(H,19,20);1H
InChIKeyKIIFRAGCPMYYBG-UHFFFAOYSA-N
XLogP3.37
TPSA46.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.41
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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'}

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Related Compounds

N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-ethyl-N'-methylthiomorpholine-4-carboximidamide
CID 109487206
2-ethyl-N'-methyl-N-[(4-methylphenyl)methyl]thiomorpholine-4-carboximidamide;hydroiodide
CID 109487155
N-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-2-ethyl-N'-methylthiomorpholine-4-carboximidamide;hydroiodide
CID 109487275
N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2-ethyl-N'-methylthiomorpholine-4-carboximidamide;hydroiodide
CID 109486355
2-ethyl-N'-methyl-N-(thiophen-3-ylmethyl)thiomorpholine-4-carboximidamide;hydroiodide
CID 109486137
2-ethyl-N-[[4-fluoro-3-(hydroxymethyl)phenyl]methyl]-N'-methylthiomorpholine-4-carboximidamide
CID 109486412
N-[[4-(ethoxymethyl)phenyl]methyl]-2-ethyl-N'-methylthiomorpholine-4-carboximidamide
CID 109485784
N-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-2-ethyl-N'-methylthiomorpholine-4-carboximidamide
CID 109484898
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-3-(4-methoxyphenyl)-N'-methylpyrrolidine-1-carboximidamide
CID 111732241
2-ethyl-N'-methyl-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]thiomorpholine-4-carboximidamide
CID 109486890
2-ethyl-N'-methyl-N-[(2-pyrazol-1-yl-4-pyridinyl)methyl]thiomorpholine-4-carboximidamide;hydroiodide
CID 109486115
2-ethyl-N'-methyl-N-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]methyl]thiomorpholine-4-carboximidamide
CID 109484808

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-ethyl-N'-methylthiomorpholine-4-carboximidamide;hydroiodide?
The IUPAC name of N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-ethyl-N'-methylthiomorpholine-4-carboximidamide;hydroiodide (CID 109486185) is N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-ethyl-N'-methylthiomorpholine-4-carboximidamide;hydroiodide.
What is the SMILES notation for N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-ethyl-N'-methylthiomorpholine-4-carboximidamide;hydroiodide?
The canonical SMILES for N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-ethyl-N'-methylthiomorpholine-4-carboximidamide;hydroiodide is CCC1CN(/C(=N\C)NCc2ccc3c(c2)OCCCO3)CCS1.I.
What is the InChIKey of N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-ethyl-N'-methylthiomorpholine-4-carboximidamide;hydroiodide?
The InChIKey is KIIFRAGCPMYYBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O2S.HI/c1-3-15-13-21(7-10-24-15)18(19-2)20-12-14-5-6-16-17(11-14)23-9-4-8-22-16;/h5-6,11,15H,3-4,7-10,12-13H2,1-2H3,(H,19,20);1H.
What are the key properties of N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-ethyl-N'-methylthiomorpholine-4-carboximidamide;hydroiodide?
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-ethyl-N'-methylthiomorpholine-4-carboximidamide;hydroiodide has a molecular weight of 477.41 g/mol, XLogP of 3.37, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-ethyl-N'-methylthiomorpholine-4-carboximidamide;hydroiodide is sourced from PubChem (CID 109486185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).