1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(2-ethylsulfonylethyl)-3-[2-(3-fluorophenyl)ethyl]guanidine

C22H28FN3O4S — CID 111870374

IUPAC1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(2-ethylsulfonylethyl)-3-[2-(3-fluorophenyl)ethyl]guanidine
SMILESCCS(=O)(=O)CC/N=C(\NCCc1cccc(F)c1)Nc1ccc2c(c1)OCCCO2
InChIInChI=1S/C22H28FN3O4S/c1-2-31(27,28)14-11-25-22(24-10-9-17-5-3-6-18(23)15-17)26-19-7-8-20-21(16-19)30-13-4-12-29-20/h3,5-8,15-16H,2,4,9-14H2,1H3,(H2,24,25,26)
InChIKeyGBXQWSDNNMODKW-UHFFFAOYSA-N
MW449.55 g/mol
LogP3.02
Rot. Bonds8

About 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(2-ethylsulfonylethyl)-3-[2-(3-fluorophenyl)ethyl]guanidine

1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(2-ethylsulfonylethyl)-3-[2-(3-fluorophenyl)ethyl]guanidine (PubChem CID 111870374) has the molecular formula C22H28FN3O4S and a molecular weight of 449.55 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(2-ethylsulfonylethyl)-3-[2-(3-fluorophenyl)ethyl]guanidine.

Molecular Properties

Compound Name1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(2-ethylsulfonylethyl)-3-[2-(3-fluorophenyl)ethyl]guanidine
PubChem CID111870374
Molecular FormulaC22H28FN3O4S
Molecular Weight449.55 g/mol
Exact Mass449.18
IUPAC Name1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(2-ethylsulfonylethyl)-3-[2-(3-fluorophenyl)ethyl]guanidine
SMILESCCS(=O)(=O)CC/N=C(\NCCc1cccc(F)c1)Nc1ccc2c(c1)OCCCO2
InChIInChI=1S/C22H28FN3O4S/c1-2-31(27,28)14-11-25-22(24-10-9-17-5-3-6-18(23)15-17)26-19-7-8-20-21(16-19)30-13-4-12-29-20/h3,5-8,15-16H,2,4,9-14H2,1H3,(H2,24,25,26)
InChIKeyGBXQWSDNNMODKW-UHFFFAOYSA-N
XLogP3.02
TPSA89.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.55
LogP ≤ 53.02
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

1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[2-(3-fluorophenyl)ethyl]-2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]guanidine;hydroiodide
CID 111870361
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[2-(3-fluorophenyl)ethyl]-3-prop-2-ynylguanidine
CID 136922310
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(2-methylsulfonylethyl)-3-(2-thiophen-2-ylethyl)guanidine
CID 111861748
2-(2-ethylsulfonylethyl)-1-[2-(3-fluorophenyl)ethyl]-3-(4-propan-2-yloxyphenyl)guanidine;hydroiodide
CID 111870371
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(2-methylsulfanylethyl)guanidine
CID 111861558
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(2-ethoxyethyl)-3-[2-(2-fluorophenyl)ethyl]guanidine;hydroiodide
CID 111862726
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(2-methylsulfonylethyl)-3-(2-phenylsulfanylethyl)guanidine
CID 111865456
1-(1,3-benzodioxol-5-yl)-3-[2-(3-fluorophenyl)ethyl]urea
CID 51290583
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(4-ethoxybutyl)-3-[2-(2-fluorophenyl)ethyl]guanidine
CID 111862765
N-tert-butyl-2-[[(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-(2-ethylsulfonylethylamino)methylidene]amino]acetamide;hydroiodide
CID 111866949
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[2-(2-fluorophenyl)ethyl]-2-(5-methoxypentyl)guanidine;hydroiodide
CID 111862798
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(3-fluorophenyl)methyl]guanidine
CID 111044164

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(2-ethylsulfonylethyl)-3-[2-(3-fluorophenyl)ethyl]guanidine?
The IUPAC name of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(2-ethylsulfonylethyl)-3-[2-(3-fluorophenyl)ethyl]guanidine (CID 111870374) is 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(2-ethylsulfonylethyl)-3-[2-(3-fluorophenyl)ethyl]guanidine.
What is the SMILES notation for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(2-ethylsulfonylethyl)-3-[2-(3-fluorophenyl)ethyl]guanidine?
The canonical SMILES for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(2-ethylsulfonylethyl)-3-[2-(3-fluorophenyl)ethyl]guanidine is CCS(=O)(=O)CC/N=C(\NCCc1cccc(F)c1)Nc1ccc2c(c1)OCCCO2.
What is the InChIKey of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(2-ethylsulfonylethyl)-3-[2-(3-fluorophenyl)ethyl]guanidine?
The InChIKey is GBXQWSDNNMODKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28FN3O4S/c1-2-31(27,28)14-11-25-22(24-10-9-17-5-3-6-18(23)15-17)26-19-7-8-20-21(16-19)30-13-4-12-29-20/h3,5-8,15-16H,2,4,9-14H2,1H3,(H2,24,25,26).
What are the key properties of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(2-ethylsulfonylethyl)-3-[2-(3-fluorophenyl)ethyl]guanidine?
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(2-ethylsulfonylethyl)-3-[2-(3-fluorophenyl)ethyl]guanidine has a molecular weight of 449.55 g/mol, XLogP of 3.02, 8 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-ethylsulfonylethyl)-3-[2-(3-fluorophenyl)ethyl]guanidine is sourced from PubChem (CID 111870374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).