1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine

C18H19F3N4O3 — CID 111050422

IUPAC1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine
SMILESN/C(=N\Cc1cccnc1OCC(F)(F)F)Nc1ccc2c(c1)OCCCO2
InChIInChI=1S/C18H19F3N4O3/c19-18(20,21)11-28-16-12(3-1-6-23-16)10-24-17(22)25-13-4-5-14-15(9-13)27-8-2-7-26-14/h1,3-6,9H,2,7-8,10-11H2,(H3,22,24,25)
InChIKeyZVAHZZCFGNFPSR-UHFFFAOYSA-N
MW396.37 g/mol
LogP3.11
Rot. Bonds5

About 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine

1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine (PubChem CID 111050422) has the molecular formula C18H19F3N4O3 and a molecular weight of 396.37 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine.

Molecular Properties

Compound Name1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine
PubChem CID111050422
Molecular FormulaC18H19F3N4O3
Molecular Weight396.37 g/mol
Exact Mass396.14
IUPAC Name1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine
SMILESN/C(=N\Cc1cccnc1OCC(F)(F)F)Nc1ccc2c(c1)OCCCO2
InChIInChI=1S/C18H19F3N4O3/c19-18(20,21)11-28-16-12(3-1-6-23-16)10-24-17(22)25-13-4-5-14-15(9-13)27-8-2-7-26-14/h1,3-6,9H,2,7-8,10-11H2,(H3,22,24,25)
InChIKeyZVAHZZCFGNFPSR-UHFFFAOYSA-N
XLogP3.11
TPSA90.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.37
LogP ≤ 53.11
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)-2-[(2-propoxy-3-pyridinyl)methyl]guanidine;hydroiodide
CID 111083402
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(3-methyl-2-pyridinyl)methyl]guanidine;hydroiodide
CID 111802423
1-(3-propan-2-ylphenyl)-2-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111050401
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[[5-(trifluoromethyl)pyrimidin-2-yl]methyl]guanidine
CID 122097458
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[[2-(hydroxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111077348
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[[2-(methoxymethyl)phenyl]methyl]guanidine
CID 111053977
1-propan-2-yl-2-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine
CID 111050372
1-cyclohexyl-2-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111050353
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(isoquinolin-1-ylmethyl)guanidine;hydroiodide
CID 111039359
2-[[2-(azepan-1-ylmethyl)phenyl]methyl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine
CID 111802668
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(3-fluorophenyl)methyl]guanidine
CID 111044164
1-propyl-2-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine
CID 111050358

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine?
The IUPAC name of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine (CID 111050422) is 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine.
What is the SMILES notation for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine?
The canonical SMILES for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine is N/C(=N\Cc1cccnc1OCC(F)(F)F)Nc1ccc2c(c1)OCCCO2.
What is the InChIKey of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine?
The InChIKey is ZVAHZZCFGNFPSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F3N4O3/c19-18(20,21)11-28-16-12(3-1-6-23-16)10-24-17(22)25-13-4-5-14-15(9-13)27-8-2-7-26-14/h1,3-6,9H,2,7-8,10-11H2,(H3,22,24,25).
What are the key properties of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine?
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine has a molecular weight of 396.37 g/mol, XLogP of 3.11, 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-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine is sourced from PubChem (CID 111050422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).