N'-[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-N-ethyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide

C18H32IN5O2 — CID 109441814

IUPACN'-[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-N-ethyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide
SMILESCCN/C(=N\Cc1nc(C(C)OCC)no1)N1CC2CCCCC2C1.I
InChIInChI=1S/C18H31N5O2.HI/c1-4-19-18(23-11-14-8-6-7-9-15(14)12-23)20-10-16-21-17(22-25-16)13(3)24-5-2;/h13-15H,4-12H2,1-3H3,(H,19,20);1H
InChIKeyNEDASJOWMQUFGF-UHFFFAOYSA-N
MW477.39 g/mol
LogP3.37
Rot. Bonds6

About N'-[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-N-ethyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide

N'-[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-N-ethyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide (PubChem CID 109441814) has the molecular formula C18H32IN5O2 and a molecular weight of 477.39 g/mol. Its IUPAC name is N'-[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-N-ethyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN'-[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-N-ethyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide
PubChem CID109441814
Molecular FormulaC18H32IN5O2
Molecular Weight477.39 g/mol
Exact Mass477.16
IUPAC NameN'-[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-N-ethyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide
SMILESCCN/C(=N\Cc1nc(C(C)OCC)no1)N1CC2CCCCC2C1.I
InChIInChI=1S/C18H31N5O2.HI/c1-4-19-18(23-11-14-8-6-7-9-15(14)12-23)20-10-16-21-17(22-25-16)13(3)24-5-2;/h13-15H,4-12H2,1-3H3,(H,19,20);1H
InChIKeyNEDASJOWMQUFGF-UHFFFAOYSA-N
XLogP3.37
TPSA75.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.39
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

2-[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-1-ethyl-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine
CID 111518023
2-[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-1-ethyl-3-prop-2-enylguanidine
CID 111495030
N-ethyl-3-methyl-N'-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperidine-1-carboximidamide;hydroiodide
CID 111144217
N-ethyl-N'-[(6-methyl-2-pyridinyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide
CID 109443448
(4aR,7aR)-N-[[3-[(1R)-1-ethoxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-1-carboxamide
CID 100895387
ethyl 1-[N-ethyl-N'-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide
CID 110995068
2-[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-1-ethyl-3-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]guanidine
CID 111518057
(3S)-1-[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidin-3-ol
CID 111434623
[1-[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-2-yl]methanol
CID 111434585
2-[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-1-ethyl-3-(2-hydroxy-2-phenylpropyl)guanidine
CID 109416836
N-ethyl-N'-[(2-methyl-1,2,4-triazol-3-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide
CID 109443003
N-ethyl-N'-[(2-methoxy-4-pyridinyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide
CID 109443404

Frequently Asked Questions

What is the IUPAC name of N'-[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-N-ethyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide?
The IUPAC name of N'-[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-N-ethyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide (CID 109441814) is N'-[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-N-ethyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide.
What is the SMILES notation for N'-[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-N-ethyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide?
The canonical SMILES for N'-[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-N-ethyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide is CCN/C(=N\Cc1nc(C(C)OCC)no1)N1CC2CCCCC2C1.I.
What is the InChIKey of N'-[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-N-ethyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide?
The InChIKey is NEDASJOWMQUFGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N5O2.HI/c1-4-19-18(23-11-14-8-6-7-9-15(14)12-23)20-10-16-21-17(22-25-16)13(3)24-5-2;/h13-15H,4-12H2,1-3H3,(H,19,20);1H.
What are the key properties of N'-[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-N-ethyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide?
N'-[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-N-ethyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide has a molecular weight of 477.39 g/mol, XLogP of 3.37, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-N-ethyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide is sourced from PubChem (CID 109441814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).