N-ethyl-N'-[2-(3-fluorophenyl)-2-methylpropyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide

C21H30FN3O — CID 119160758

IUPACN-ethyl-N'-[2-(3-fluorophenyl)-2-methylpropyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide
SMILESCCN/C(=N\CC(C)(C)c1cccc(F)c1)N1CC2C3CCC(O3)C2C1
InChIInChI=1S/C21H30FN3O/c1-4-23-20(24-13-21(2,3)14-6-5-7-15(22)10-14)25-11-16-17(12-25)19-9-8-18(16)26-19/h5-7,10,16-19H,4,8-9,11-13H2,1-3H3,(H,23,24)
InChIKeyUPSVBARYJKCXCP-UHFFFAOYSA-N
MW359.49 g/mol
LogP3.18
Rot. Bonds4

About N-ethyl-N'-[2-(3-fluorophenyl)-2-methylpropyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide

N-ethyl-N'-[2-(3-fluorophenyl)-2-methylpropyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide (PubChem CID 119160758) has the molecular formula C21H30FN3O and a molecular weight of 359.49 g/mol. Its IUPAC name is N-ethyl-N'-[2-(3-fluorophenyl)-2-methylpropyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide.

Molecular Properties

Compound NameN-ethyl-N'-[2-(3-fluorophenyl)-2-methylpropyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide
PubChem CID119160758
Molecular FormulaC21H30FN3O
Molecular Weight359.49 g/mol
Exact Mass359.24
IUPAC NameN-ethyl-N'-[2-(3-fluorophenyl)-2-methylpropyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide
SMILESCCN/C(=N\CC(C)(C)c1cccc(F)c1)N1CC2C3CCC(O3)C2C1
InChIInChI=1S/C21H30FN3O/c1-4-23-20(24-13-21(2,3)14-6-5-7-15(22)10-14)25-11-16-17(12-25)19-9-8-18(16)26-19/h5-7,10,16-19H,4,8-9,11-13H2,1-3H3,(H,23,24)
InChIKeyUPSVBARYJKCXCP-UHFFFAOYSA-N
XLogP3.18
TPSA36.86 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.49
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

N-ethyl-N'-[(5-fluoro-2-methylsulfanylphenyl)methyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide
CID 119157182
N-ethyl-N'-[2-(4-fluorophenyl)-2-hydroxyethyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide
CID 119152753
1-ethyl-2-[2-(3-fluorophenyl)-2-methylpropyl]-3-(4-hydroxycyclohexyl)guanidine
CID 111979521
N-ethyl-N'-[2-(3-fluorophenyl)-2-methylpropyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
CID 109435645
N-ethyl-N'-[2-(pyridin-2-ylamino)ethyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide
CID 119145145
N-ethyl-N'-[2-methyl-2-[3-(trifluoromethyl)phenyl]propyl]-3-morpholin-4-ylpyrrolidine-1-carboximidamide
CID 111725963
1-ethyl-2-[2-(3-fluorophenyl)-2-methylpropyl]-3-prop-2-enylguanidine
CID 111624782
N-ethyl-N'-(furan-3-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide
CID 119145041
1-ethyl-2-[2-(3-fluorophenyl)-2-methylpropyl]-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 111625037
N-ethyl-N'-[[3-(methanesulfonamido)phenyl]methyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide
CID 119144880
N-ethyl-N'-(2-methylpropyl)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide
CID 119144539
N-ethyl-N'-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide
CID 119144896

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N'-[2-(3-fluorophenyl)-2-methylpropyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide?
The IUPAC name of N-ethyl-N'-[2-(3-fluorophenyl)-2-methylpropyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide (CID 119160758) is N-ethyl-N'-[2-(3-fluorophenyl)-2-methylpropyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide.
What is the SMILES notation for N-ethyl-N'-[2-(3-fluorophenyl)-2-methylpropyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide?
The canonical SMILES for N-ethyl-N'-[2-(3-fluorophenyl)-2-methylpropyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide is CCN/C(=N\CC(C)(C)c1cccc(F)c1)N1CC2C3CCC(O3)C2C1.
What is the InChIKey of N-ethyl-N'-[2-(3-fluorophenyl)-2-methylpropyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide?
The InChIKey is UPSVBARYJKCXCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30FN3O/c1-4-23-20(24-13-21(2,3)14-6-5-7-15(22)10-14)25-11-16-17(12-25)19-9-8-18(16)26-19/h5-7,10,16-19H,4,8-9,11-13H2,1-3H3,(H,23,24).
What are the key properties of N-ethyl-N'-[2-(3-fluorophenyl)-2-methylpropyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide?
N-ethyl-N'-[2-(3-fluorophenyl)-2-methylpropyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide has a molecular weight of 359.49 g/mol, XLogP of 3.18, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N'-[2-(3-fluorophenyl)-2-methylpropyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide is sourced from PubChem (CID 119160758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).