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

C24H31FN4O3 — CID 111861430

IUPAC1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-ethyl-2-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]guanidine
SMILESCCN/C(=N\CC(c1ccc(F)cc1)N1CCOCC1)Nc1ccc2c(c1)OCCCO2
InChIInChI=1S/C24H31FN4O3/c1-2-26-24(28-20-8-9-22-23(16-20)32-13-3-12-31-22)27-17-21(29-10-14-30-15-11-29)18-4-6-19(25)7-5-18/h4-9,16,21H,2-3,10-15,17H2,1H3,(H2,26,27,28)
InChIKeyYSROMAUULLABTH-UHFFFAOYSA-N
MW442.54 g/mol
LogP3.44
Rot. Bonds6

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

1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-ethyl-2-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]guanidine (PubChem CID 111861430) has the molecular formula C24H31FN4O3 and a molecular weight of 442.54 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-ethyl-2-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]guanidine.

Molecular Properties

Compound Name1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-ethyl-2-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]guanidine
PubChem CID111861430
Molecular FormulaC24H31FN4O3
Molecular Weight442.54 g/mol
Exact Mass442.24
IUPAC Name1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-ethyl-2-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]guanidine
SMILESCCN/C(=N\CC(c1ccc(F)cc1)N1CCOCC1)Nc1ccc2c(c1)OCCCO2
InChIInChI=1S/C24H31FN4O3/c1-2-26-24(28-20-8-9-22-23(16-20)32-13-3-12-31-22)27-17-21(29-10-14-30-15-11-29)18-4-6-19(25)7-5-18/h4-9,16,21H,2-3,10-15,17H2,1H3,(H2,26,27,28)
InChIKeyYSROMAUULLABTH-UHFFFAOYSA-N
XLogP3.44
TPSA67.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.54
LogP ≤ 53.44
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-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine;hydroiodide
CID 111861433
1-ethyl-2-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-(3-methylbutyl)guanidine
CID 110978529
1-tert-butyl-3-ethyl-2-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]guanidine;hydroiodide
CID 110966215
1-ethyl-2-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-(2-hydroxyethyl)guanidine;hydroiodide
CID 111312025
1-ethyl-3-[2-[ethyl(methyl)amino]ethyl]-2-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]guanidine
CID 111312662
3-ethyl-2-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-1,1-dimethylguanidine
CID 111311774
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-ethyl-2-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111494249
1-ethyl-2-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-[2-(3-hydroxyphenyl)ethyl]guanidine
CID 111312182
1-ethyl-2-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-[2-hydroxy-2-(4-methylphenyl)ethyl]guanidine
CID 111312586
1-ethyl-2-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-(1-methoxypropan-2-yl)guanidine
CID 111236201
1-ethyl-2-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-[2-hydroxy-2-(4-methylphenyl)ethyl]guanidine;hydroiodide
CID 111312585
1-ethyl-2-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-[(1-methylpiperidin-3-yl)methyl]guanidine
CID 111765339

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-ethyl-2-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]guanidine?
The IUPAC name of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-ethyl-2-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]guanidine (CID 111861430) is 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-ethyl-2-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]guanidine.
What is the SMILES notation for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-ethyl-2-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]guanidine?
The canonical SMILES for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-ethyl-2-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]guanidine is CCN/C(=N\CC(c1ccc(F)cc1)N1CCOCC1)Nc1ccc2c(c1)OCCCO2.
What is the InChIKey of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-ethyl-2-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]guanidine?
The InChIKey is YSROMAUULLABTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31FN4O3/c1-2-26-24(28-20-8-9-22-23(16-20)32-13-3-12-31-22)27-17-21(29-10-14-30-15-11-29)18-4-6-19(25)7-5-18/h4-9,16,21H,2-3,10-15,17H2,1H3,(H2,26,27,28).
What are the key properties of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-ethyl-2-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]guanidine?
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-ethyl-2-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]guanidine has a molecular weight of 442.54 g/mol, XLogP of 3.44, 6 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)-3-ethyl-2-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]guanidine is sourced from PubChem (CID 111861430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).