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

C18H24FN3O2 — CID 119144082

IUPACN-[2-(4-fluorophenoxy)ethyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide
SMILESC/N=C(\NCCOc1ccc(F)cc1)N1CC2C3CCC(O3)C2C1
InChIInChI=1S/C18H24FN3O2/c1-20-18(21-8-9-23-13-4-2-12(19)3-5-13)22-10-14-15(11-22)17-7-6-16(14)24-17/h2-5,14-17H,6-11H2,1H3,(H,20,21)
InChIKeyQYNXOLOOQZDKCV-UHFFFAOYSA-N
MW333.41 g/mol
LogP1.89
Rot. Bonds4

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

N-[2-(4-fluorophenoxy)ethyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide (PubChem CID 119144082) has the molecular formula C18H24FN3O2 and a molecular weight of 333.41 g/mol. Its IUPAC name is N-[2-(4-fluorophenoxy)ethyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide.

Molecular Properties

Compound NameN-[2-(4-fluorophenoxy)ethyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide
PubChem CID119144082
Molecular FormulaC18H24FN3O2
Molecular Weight333.41 g/mol
Exact Mass333.19
IUPAC NameN-[2-(4-fluorophenoxy)ethyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide
SMILESC/N=C(\NCCOc1ccc(F)cc1)N1CC2C3CCC(O3)C2C1
InChIInChI=1S/C18H24FN3O2/c1-20-18(21-8-9-23-13-4-2-12(19)3-5-13)22-10-14-15(11-22)17-7-6-16(14)24-17/h2-5,14-17H,6-11H2,1H3,(H,20,21)
InChIKeyQYNXOLOOQZDKCV-UHFFFAOYSA-N
XLogP1.89
TPSA46.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.41
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(6-fluoro-1H-indol-3-yl)ethyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide
CID 119145068
N'-methyl-N-[(2-methylpyrimidin-4-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide
CID 119144194
N'-methyl-N-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide
CID 119144490
4-ethoxy-N-[4-(4-fluorophenoxy)butyl]-N'-methylpiperidine-1-carboximidamide
CID 111958249
N-[4-(4-fluorophenoxy)butyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide
CID 109448804
N-[2-(3,5-dichlorophenyl)ethyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide
CID 119144293
N-[(3-bromo-5-fluorophenyl)methyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide
CID 119144746
ethyl 1-[N-[3-(4-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111155159
ethyl 1-[N-[3-(4-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]piperidine-3-carboxylate;hydroiodide
CID 110993602
N-(cyclohexylmethyl)-N'-methyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide
CID 119144806
N-[2-(azepan-1-yl)ethyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide
CID 119144084
N'-methyl-N-(2-phenoxyethyl)-3-phenylpyrrolidine-1-carboximidamide;hydroiodide
CID 111723460

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-fluorophenoxy)ethyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide?
The IUPAC name of N-[2-(4-fluorophenoxy)ethyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide (CID 119144082) is N-[2-(4-fluorophenoxy)ethyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide.
What is the SMILES notation for N-[2-(4-fluorophenoxy)ethyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide?
The canonical SMILES for N-[2-(4-fluorophenoxy)ethyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide is C/N=C(\NCCOc1ccc(F)cc1)N1CC2C3CCC(O3)C2C1.
What is the InChIKey of N-[2-(4-fluorophenoxy)ethyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide?
The InChIKey is QYNXOLOOQZDKCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24FN3O2/c1-20-18(21-8-9-23-13-4-2-12(19)3-5-13)22-10-14-15(11-22)17-7-6-16(14)24-17/h2-5,14-17H,6-11H2,1H3,(H,20,21).
What are the key properties of N-[2-(4-fluorophenoxy)ethyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide?
N-[2-(4-fluorophenoxy)ethyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide has a molecular weight of 333.41 g/mol, XLogP of 1.89, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-fluorophenoxy)ethyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide is sourced from PubChem (CID 119144082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).