1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[2-(dimethylamino)-2-thiophen-2-ylethyl]guanidine

C18H24N4O2S — CID 111028222

IUPAC1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[2-(dimethylamino)-2-thiophen-2-ylethyl]guanidine
SMILESCN(C)C(C/N=C(\N)Nc1ccc2c(c1)OCCCO2)c1cccs1
InChIInChI=1S/C18H24N4O2S/c1-22(2)14(17-5-3-10-25-17)12-20-18(19)21-13-6-7-15-16(11-13)24-9-4-8-23-15/h3,5-7,10-11,14H,4,8-9,12H2,1-2H3,(H3,19,20,21)
InChIKeyKPYLTRJXLZFUBY-UHFFFAOYSA-N
MW360.48 g/mol
LogP2.94
Rot. Bonds5

About 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[2-(dimethylamino)-2-thiophen-2-ylethyl]guanidine

1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[2-(dimethylamino)-2-thiophen-2-ylethyl]guanidine (PubChem CID 111028222) has the molecular formula C18H24N4O2S and a molecular weight of 360.48 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[2-(dimethylamino)-2-thiophen-2-ylethyl]guanidine.

Molecular Properties

Compound Name1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[2-(dimethylamino)-2-thiophen-2-ylethyl]guanidine
PubChem CID111028222
Molecular FormulaC18H24N4O2S
Molecular Weight360.48 g/mol
Exact Mass360.16
IUPAC Name1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[2-(dimethylamino)-2-thiophen-2-ylethyl]guanidine
SMILESCN(C)C(C/N=C(\N)Nc1ccc2c(c1)OCCCO2)c1cccs1
InChIInChI=1S/C18H24N4O2S/c1-22(2)14(17-5-3-10-25-17)12-20-18(19)21-13-6-7-15-16(11-13)24-9-4-8-23-15/h3,5-7,10-11,14H,4,8-9,12H2,1-2H3,(H3,19,20,21)
InChIKeyKPYLTRJXLZFUBY-UHFFFAOYSA-N
XLogP2.94
TPSA72.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.48
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-[2-(2,6-difluorophenyl)-2-(dimethylamino)ethyl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine
CID 111814350
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[2-(dimethylamino)-3-phenylpropyl]guanidine
CID 111029292
2-[2-(dimethylamino)-2-thiophen-2-ylethyl]-1-phenylguanidine
CID 47086547
2-(2,2-difluoroethyl)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine;hydroiodide
CID 119151910
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 111823860
2-[2-(dimethylamino)-2-thiophen-2-ylethyl]-1-(4-methoxyphenyl)guanidine
CID 111028142
2-[2-[benzyl(methyl)amino]propyl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine;hydroiodide
CID 111810319
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(3-hydroxy-2-phenylpropyl)guanidine
CID 111799976
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(2-phenylsulfanylpropyl)guanidine;hydroiodide
CID 119148332
2-(2-cyclopropyl-2-methoxyethyl)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine
CID 122096559
2-[2-(2-chlorophenyl)-2-hydroxyethyl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine
CID 111801086
2-amino-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-thiophen-2-ylacetamide
CID 115285855

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[2-(dimethylamino)-2-thiophen-2-ylethyl]guanidine?
The IUPAC name of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[2-(dimethylamino)-2-thiophen-2-ylethyl]guanidine (CID 111028222) is 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[2-(dimethylamino)-2-thiophen-2-ylethyl]guanidine.
What is the SMILES notation for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[2-(dimethylamino)-2-thiophen-2-ylethyl]guanidine?
The canonical SMILES for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[2-(dimethylamino)-2-thiophen-2-ylethyl]guanidine is CN(C)C(C/N=C(\N)Nc1ccc2c(c1)OCCCO2)c1cccs1.
What is the InChIKey of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[2-(dimethylamino)-2-thiophen-2-ylethyl]guanidine?
The InChIKey is KPYLTRJXLZFUBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O2S/c1-22(2)14(17-5-3-10-25-17)12-20-18(19)21-13-6-7-15-16(11-13)24-9-4-8-23-15/h3,5-7,10-11,14H,4,8-9,12H2,1-2H3,(H3,19,20,21).
What are the key properties of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[2-(dimethylamino)-2-thiophen-2-ylethyl]guanidine?
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[2-(dimethylamino)-2-thiophen-2-ylethyl]guanidine has a molecular weight of 360.48 g/mol, XLogP of 2.94, 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-[2-(dimethylamino)-2-thiophen-2-ylethyl]guanidine is sourced from PubChem (CID 111028222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).