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

C18H32N4O2 — CID 119144824

IUPACN-[2-(2,2-dimethylmorpholin-4-yl)ethyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide
SMILESC/N=C(\NCCN1CCOC(C)(C)C1)N1CC2C3CCC(O3)C2C1
InChIInChI=1S/C18H32N4O2/c1-18(2)12-21(8-9-23-18)7-6-20-17(19-3)22-10-13-14(11-22)16-5-4-15(13)24-16/h13-16H,4-12H2,1-3H3,(H,19,20)
InChIKeyMICJWMFNTOZQMK-UHFFFAOYSA-N
MW336.48 g/mol
LogP0.78
Rot. Bonds3

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

N-[2-(2,2-dimethylmorpholin-4-yl)ethyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide (PubChem CID 119144824) has the molecular formula C18H32N4O2 and a molecular weight of 336.48 g/mol. Its IUPAC name is N-[2-(2,2-dimethylmorpholin-4-yl)ethyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide.

Molecular Properties

Compound NameN-[2-(2,2-dimethylmorpholin-4-yl)ethyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide
PubChem CID119144824
Molecular FormulaC18H32N4O2
Molecular Weight336.48 g/mol
Exact Mass336.25
IUPAC NameN-[2-(2,2-dimethylmorpholin-4-yl)ethyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide
SMILESC/N=C(\NCCN1CCOC(C)(C)C1)N1CC2C3CCC(O3)C2C1
InChIInChI=1S/C18H32N4O2/c1-18(2)12-21(8-9-23-18)7-6-20-17(19-3)22-10-13-14(11-22)16-5-4-15(13)24-16/h13-16H,4-12H2,1-3H3,(H,19,20)
InChIKeyMICJWMFNTOZQMK-UHFFFAOYSA-N
XLogP0.78
TPSA49.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.48
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[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-pyrazol-1-ylethyl)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide
CID 119145070
1-[2-(2,2-dimethylmorpholin-4-yl)ethyl]-2-methyl-3-(2-methylcyclopropyl)guanidine
CID 119151741
N-[2-(ethylsulfonylamino)ethyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide
CID 119144065
N-(2-bromoprop-2-enyl)-N'-methyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide
CID 119144980
N,N'-dimethyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide
CID 119144047
N'-methyl-N-(oxolan-2-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide
CID 119144810
N-(cyclohexylmethyl)-N'-methyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide
CID 119144806
N'-methyl-N-(2-methyl-2-morpholin-4-ylpropyl)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide
CID 119144781
N-[(1-cyclopropylpyrrolidin-3-yl)methyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide
CID 119144779
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-(dicyclopropylmethyl)-2-(2,2-dimethylmorpholin-4-yl)ethanamine
CID 62561005

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,2-dimethylmorpholin-4-yl)ethyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide?
The IUPAC name of N-[2-(2,2-dimethylmorpholin-4-yl)ethyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide (CID 119144824) is N-[2-(2,2-dimethylmorpholin-4-yl)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-(2,2-dimethylmorpholin-4-yl)ethyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide?
The canonical SMILES for N-[2-(2,2-dimethylmorpholin-4-yl)ethyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide is C/N=C(\NCCN1CCOC(C)(C)C1)N1CC2C3CCC(O3)C2C1.
What is the InChIKey of N-[2-(2,2-dimethylmorpholin-4-yl)ethyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide?
The InChIKey is MICJWMFNTOZQMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32N4O2/c1-18(2)12-21(8-9-23-18)7-6-20-17(19-3)22-10-13-14(11-22)16-5-4-15(13)24-16/h13-16H,4-12H2,1-3H3,(H,19,20).
What are the key properties of N-[2-(2,2-dimethylmorpholin-4-yl)ethyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide?
N-[2-(2,2-dimethylmorpholin-4-yl)ethyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide has a molecular weight of 336.48 g/mol, XLogP of 0.78, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,2-dimethylmorpholin-4-yl)ethyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide is sourced from PubChem (CID 119144824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).