N-ethyl-N'-(oxan-4-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide

C17H30IN3O2 — CID 119144545

IUPACN-ethyl-N'-(oxan-4-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide
SMILESCCN/C(=N\CC1CCOCC1)N1CC2C3CCC(O3)C2C1.I
InChIInChI=1S/C17H29N3O2.HI/c1-2-18-17(19-9-12-5-7-21-8-6-12)20-10-13-14(11-20)16-4-3-15(13)22-16;/h12-16H,2-11H2,1H3,(H,18,19);1H
InChIKeyCFSSZSVCEUYZAT-UHFFFAOYSA-N
MW435.35 g/mol
LogP2.11
Rot. Bonds3

About N-ethyl-N'-(oxan-4-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide

N-ethyl-N'-(oxan-4-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide (PubChem CID 119144545) has the molecular formula C17H30IN3O2 and a molecular weight of 435.35 g/mol. Its IUPAC name is N-ethyl-N'-(oxan-4-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-ethyl-N'-(oxan-4-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide
PubChem CID119144545
Molecular FormulaC17H30IN3O2
Molecular Weight435.35 g/mol
Exact Mass435.14
IUPAC NameN-ethyl-N'-(oxan-4-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide
SMILESCCN/C(=N\CC1CCOCC1)N1CC2C3CCC(O3)C2C1.I
InChIInChI=1S/C17H29N3O2.HI/c1-2-18-17(19-9-12-5-7-21-8-6-12)20-10-13-14(11-20)16-4-3-15(13)22-16;/h12-16H,2-11H2,1H3,(H,18,19);1H
InChIKeyCFSSZSVCEUYZAT-UHFFFAOYSA-N
XLogP2.11
TPSA46.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.35
LogP ≤ 52.11
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

N'-[(1-cyclopropylpyrrolidin-3-yl)methyl]-N-ethyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide
CID 119145255
N-ethyl-N'-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide
CID 119144874
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'-(2-morpholin-4-ylpropyl)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide
CID 119144365
N'-(2-bromoprop-2-enyl)-N-ethyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide
CID 119144552
N-ethyl-N'-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide
CID 119145269
methyl 3-[[1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl(ethylamino)methylidene]amino]propanoate;hydroiodide
CID 119145039
N-ethyl-N'-[2-(3-methylmorpholin-4-yl)ethyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide
CID 119144133
N-ethyl-N'-(furan-3-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide
CID 119145041
N'-(cyclopropylmethyl)-N-ethyl-3,5-dimethylpiperidine-1-carboximidamide;hydroiodide
CID 111153504
N-ethyl-N'-(2-prop-2-ynylsulfanylethyl)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide
CID 119160775
N'-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-N-ethyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide
CID 119144333

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N'-(oxan-4-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide?
The IUPAC name of N-ethyl-N'-(oxan-4-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide (CID 119144545) is N-ethyl-N'-(oxan-4-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide.
What is the SMILES notation for N-ethyl-N'-(oxan-4-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide?
The canonical SMILES for N-ethyl-N'-(oxan-4-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide is CCN/C(=N\CC1CCOCC1)N1CC2C3CCC(O3)C2C1.I.
What is the InChIKey of N-ethyl-N'-(oxan-4-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide?
The InChIKey is CFSSZSVCEUYZAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N3O2.HI/c1-2-18-17(19-9-12-5-7-21-8-6-12)20-10-13-14(11-20)16-4-3-15(13)22-16;/h12-16H,2-11H2,1H3,(H,18,19);1H.
What are the key properties of N-ethyl-N'-(oxan-4-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide?
N-ethyl-N'-(oxan-4-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide has a molecular weight of 435.35 g/mol, XLogP of 2.11, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N'-(oxan-4-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide is sourced from PubChem (CID 119144545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).