N'-[3-(dimethylamino)-2,2-dimethylpropyl]-N-ethyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide

C18H37IN4 — CID 109444046

IUPACN'-[3-(dimethylamino)-2,2-dimethylpropyl]-N-ethyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide
SMILESCCN/C(=N\CC(C)(C)CN(C)C)N1CC2CCCCC2C1.I
InChIInChI=1S/C18H36N4.HI/c1-6-19-17(20-13-18(2,3)14-21(4)5)22-11-15-9-7-8-10-16(15)12-22;/h15-16H,6-14H2,1-5H3,(H,19,20);1H
InChIKeyFWUYEAMHTMEEHR-UHFFFAOYSA-N
MW436.43 g/mol
LogP3.28
Rot. Bonds5

About N'-[3-(dimethylamino)-2,2-dimethylpropyl]-N-ethyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide

N'-[3-(dimethylamino)-2,2-dimethylpropyl]-N-ethyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide (PubChem CID 109444046) has the molecular formula C18H37IN4 and a molecular weight of 436.43 g/mol. Its IUPAC name is N'-[3-(dimethylamino)-2,2-dimethylpropyl]-N-ethyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN'-[3-(dimethylamino)-2,2-dimethylpropyl]-N-ethyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide
PubChem CID109444046
Molecular FormulaC18H37IN4
Molecular Weight436.43 g/mol
Exact Mass436.21
IUPAC NameN'-[3-(dimethylamino)-2,2-dimethylpropyl]-N-ethyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide
SMILESCCN/C(=N\CC(C)(C)CN(C)C)N1CC2CCCCC2C1.I
InChIInChI=1S/C18H36N4.HI/c1-6-19-17(20-13-18(2,3)14-21(4)5)22-11-15-9-7-8-10-16(15)12-22;/h15-16H,6-14H2,1-5H3,(H,19,20);1H
InChIKeyFWUYEAMHTMEEHR-UHFFFAOYSA-N
XLogP3.28
TPSA30.87 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.43
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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'-[3-(dimethylamino)-2,2-dimethylpropyl]-N-ethyl-3-(methoxymethyl)pyrrolidine-1-carboximidamide
CID 111736523
N'-[3-(dimethylamino)-2,2-dimethylpropyl]-N-ethyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide
CID 111742061
N-ethyl-N'-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide
CID 109441893
N'-[3-(dimethylamino)-2,2-dimethylpropyl]-N-ethyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111526996
1-cyclohexyl-2-[3-(dimethylamino)-2,2-dimethylpropyl]-3-ethylguanidine
CID 110958151
N-ethyl-N'-[2-(1-methylpiperidin-4-yl)ethyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide
CID 109442350
N-ethyl-N'-(2-methylsulfonylethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide
CID 109441922
N-ethyl-N'-(2-methyl-3-pyrrolidin-1-ylpropyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide
CID 109444302
N-ethyl-N'-[2-(4-ethylpiperazin-1-yl)ethyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide
CID 109442361
N-ethyl-N'-[2-(2-hydroxyethyl)-4-methylpentyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide
CID 109443974
N-ethyl-N'-[(2-hydroxy-1-methylcyclohexyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide
CID 109443684
N'-[3-(cyclopropylmethoxy)propyl]-N-ethyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide
CID 109443075

Frequently Asked Questions

What is the IUPAC name of N'-[3-(dimethylamino)-2,2-dimethylpropyl]-N-ethyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide?
The IUPAC name of N'-[3-(dimethylamino)-2,2-dimethylpropyl]-N-ethyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide (CID 109444046) is N'-[3-(dimethylamino)-2,2-dimethylpropyl]-N-ethyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide.
What is the SMILES notation for N'-[3-(dimethylamino)-2,2-dimethylpropyl]-N-ethyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide?
The canonical SMILES for N'-[3-(dimethylamino)-2,2-dimethylpropyl]-N-ethyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide is CCN/C(=N\CC(C)(C)CN(C)C)N1CC2CCCCC2C1.I.
What is the InChIKey of N'-[3-(dimethylamino)-2,2-dimethylpropyl]-N-ethyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide?
The InChIKey is FWUYEAMHTMEEHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36N4.HI/c1-6-19-17(20-13-18(2,3)14-21(4)5)22-11-15-9-7-8-10-16(15)12-22;/h15-16H,6-14H2,1-5H3,(H,19,20);1H.
What are the key properties of N'-[3-(dimethylamino)-2,2-dimethylpropyl]-N-ethyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide?
N'-[3-(dimethylamino)-2,2-dimethylpropyl]-N-ethyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide has a molecular weight of 436.43 g/mol, XLogP of 3.28, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[3-(dimethylamino)-2,2-dimethylpropyl]-N-ethyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide is sourced from PubChem (CID 109444046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).