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

C18H32N4O2 — CID 119144134

IUPACN-ethyl-N'-[2-(3-methylmorpholin-4-yl)ethyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide
SMILESCCN/C(=N\CCN1CCOCC1C)N1CC2C3CCC(O3)C2C1
InChIInChI=1S/C18H32N4O2/c1-3-19-18(20-6-7-21-8-9-23-12-13(21)2)22-10-14-15(11-22)17-5-4-16(14)24-17/h13-17H,3-12H2,1-2H3,(H,19,20)
InChIKeyUISANZOZOMXRSJ-UHFFFAOYSA-N
MW336.48 g/mol
LogP0.78
Rot. Bonds4

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

N-ethyl-N'-[2-(3-methylmorpholin-4-yl)ethyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide (PubChem CID 119144134) has the molecular formula C18H32N4O2 and a molecular weight of 336.48 g/mol. Its IUPAC name is N-ethyl-N'-[2-(3-methylmorpholin-4-yl)ethyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide.

Molecular Properties

Compound NameN-ethyl-N'-[2-(3-methylmorpholin-4-yl)ethyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide
PubChem CID119144134
Molecular FormulaC18H32N4O2
Molecular Weight336.48 g/mol
Exact Mass336.25
IUPAC NameN-ethyl-N'-[2-(3-methylmorpholin-4-yl)ethyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide
SMILESCCN/C(=N\CCN1CCOCC1C)N1CC2C3CCC(O3)C2C1
InChIInChI=1S/C18H32N4O2/c1-3-19-18(20-6-7-21-8-9-23-12-13(21)2)22-10-14-15(11-22)17-5-4-16(14)24-17/h13-17H,3-12H2,1-2H3,(H,19,20)
InChIKeyUISANZOZOMXRSJ-UHFFFAOYSA-N
XLogP0.78
TPSA49.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
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'-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide
CID 119144984
N'-methyl-N-(7-oxabicyclo[2.2.1]heptan-2-ylmethyl)-1,3,3a,4,6,7,8,9,9a,9b-decahydropyrrolo[3,4-a]indolizine-2-carboximidamide
CID 75425763
1-Ethyl-3-[1-(2-methoxyethyl)piperidin-3-yl]-2-(7-oxabicyclo[2.2.1]heptan-2-ylmethyl)guanidine;hydroiodide
CID 75425792
1-Ethyl-3-[1-(2-methoxyethyl)piperidin-3-yl]-2-(7-oxabicyclo[2.2.1]heptan-2-ylmethyl)guanidine
CID 75425793
2-[[1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl-(cyclohexylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 86791749
2-[[1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl-(cyclohexylamino)methylidene]amino]-N,N-dimethylacetamide
CID 86791750
1-ethyl-3-[(3S)-1-(2-methoxyethyl)piperidin-3-yl]-2-[[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]guanidine
CID 98849261
(3aS,9aR,9bS)-N'-methyl-N-[[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]-1,3,3a,4,6,7,8,9,9a,9b-decahydropyrrolo[3,4-a]indolizine-2-carboximidamide
CID 98873324
2-[[[(3aR,4R,7R,7aS)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl]-(cyclohexylamino)methylidene]amino]-N,N-dimethylacetamide
CID 99854967
N-[2-[cyclopropyl(methyl)amino]propyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide
CID 119144021
N-[2-[cyclopropyl(methyl)amino]propyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide
CID 119144022
N-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide
CID 119144031

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N'-[2-(3-methylmorpholin-4-yl)ethyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide?
The IUPAC name of N-ethyl-N'-[2-(3-methylmorpholin-4-yl)ethyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide (CID 119144134) is N-ethyl-N'-[2-(3-methylmorpholin-4-yl)ethyl]-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-methylmorpholin-4-yl)ethyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide?
The canonical SMILES for N-ethyl-N'-[2-(3-methylmorpholin-4-yl)ethyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide is CCN/C(=N\CCN1CCOCC1C)N1CC2C3CCC(O3)C2C1.
What is the InChIKey of N-ethyl-N'-[2-(3-methylmorpholin-4-yl)ethyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide?
The InChIKey is UISANZOZOMXRSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32N4O2/c1-3-19-18(20-6-7-21-8-9-23-12-13(21)2)22-10-14-15(11-22)17-5-4-16(14)24-17/h13-17H,3-12H2,1-2H3,(H,19,20).
What are the key properties of N-ethyl-N'-[2-(3-methylmorpholin-4-yl)ethyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide?
N-ethyl-N'-[2-(3-methylmorpholin-4-yl)ethyl]-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, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N'-[2-(3-methylmorpholin-4-yl)ethyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide is sourced from PubChem (CID 119144134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).