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

C19H26ClN3O2 — CID 119144858

IUPACN'-[(5-chloro-2-methoxyphenyl)methyl]-N-ethyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide
SMILESCCN/C(=N\Cc1cc(Cl)ccc1OC)N1CC2C3CCC(O3)C2C1
InChIInChI=1S/C19H26ClN3O2/c1-3-21-19(22-9-12-8-13(20)4-5-16(12)24-2)23-10-14-15(11-23)18-7-6-17(14)25-18/h4-5,8,14-15,17-18H,3,6-7,9-11H2,1-2H3,(H,21,22)
InChIKeyVWYADLBIZBUREG-UHFFFAOYSA-N
MW363.89 g/mol
LogP2.92
Rot. Bonds4

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

N'-[(5-chloro-2-methoxyphenyl)methyl]-N-ethyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide (PubChem CID 119144858) has the molecular formula C19H26ClN3O2 and a molecular weight of 363.89 g/mol. Its IUPAC name is N'-[(5-chloro-2-methoxyphenyl)methyl]-N-ethyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide.

Molecular Properties

Compound NameN'-[(5-chloro-2-methoxyphenyl)methyl]-N-ethyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide
PubChem CID119144858
Molecular FormulaC19H26ClN3O2
Molecular Weight363.89 g/mol
Exact Mass363.17
IUPAC NameN'-[(5-chloro-2-methoxyphenyl)methyl]-N-ethyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide
SMILESCCN/C(=N\Cc1cc(Cl)ccc1OC)N1CC2C3CCC(O3)C2C1
InChIInChI=1S/C19H26ClN3O2/c1-3-21-19(22-9-12-8-13(20)4-5-16(12)24-2)23-10-14-15(11-23)18-7-6-17(14)25-18/h4-5,8,14-15,17-18H,3,6-7,9-11H2,1-2H3,(H,21,22)
InChIKeyVWYADLBIZBUREG-UHFFFAOYSA-N
XLogP2.92
TPSA46.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.89
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[(4-chloro-2-methoxyphenyl)methyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide
CID 119157307
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'-[2-(3-chlorophenyl)-2-methoxyethyl]-N-ethyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide
CID 119156434
N-ethyl-N'-(furan-3-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide
CID 119145041
N'-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-N-ethyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide
CID 119144553
N-ethyl-N'-[(6-methyl-3-pyridinyl)methyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide
CID 119145164
N-ethyl-N'-[(2-imidazol-1-ylphenyl)methyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide
CID 119144107
N'-[(1-benzylpyrazol-4-yl)methyl]-N-ethyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide
CID 119144146
N-ethyl-N'-[[1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide
CID 119144709
N-ethyl-N'-[[4-(methanesulfonamido)phenyl]methyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide
CID 119144355
N-ethyl-N'-[(5-sulfamoylthiophen-2-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide
CID 119144866
N'-[(2,3-dimethyl-1H-indol-5-yl)methyl]-N-ethyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide
CID 119145272

Frequently Asked Questions

What is the IUPAC name of N'-[(5-chloro-2-methoxyphenyl)methyl]-N-ethyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide?
The IUPAC name of N'-[(5-chloro-2-methoxyphenyl)methyl]-N-ethyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide (CID 119144858) is N'-[(5-chloro-2-methoxyphenyl)methyl]-N-ethyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide.
What is the SMILES notation for N'-[(5-chloro-2-methoxyphenyl)methyl]-N-ethyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide?
The canonical SMILES for N'-[(5-chloro-2-methoxyphenyl)methyl]-N-ethyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide is CCN/C(=N\Cc1cc(Cl)ccc1OC)N1CC2C3CCC(O3)C2C1.
What is the InChIKey of N'-[(5-chloro-2-methoxyphenyl)methyl]-N-ethyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide?
The InChIKey is VWYADLBIZBUREG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26ClN3O2/c1-3-21-19(22-9-12-8-13(20)4-5-16(12)24-2)23-10-14-15(11-23)18-7-6-17(14)25-18/h4-5,8,14-15,17-18H,3,6-7,9-11H2,1-2H3,(H,21,22).
What are the key properties of N'-[(5-chloro-2-methoxyphenyl)methyl]-N-ethyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide?
N'-[(5-chloro-2-methoxyphenyl)methyl]-N-ethyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide has a molecular weight of 363.89 g/mol, XLogP of 2.92, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(5-chloro-2-methoxyphenyl)methyl]-N-ethyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide is sourced from PubChem (CID 119144858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).