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

C18H29IN4 — CID 109443448

IUPACN-ethyl-N'-[(6-methyl-2-pyridinyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide
SMILESCCN/C(=N\Cc1cccc(C)n1)N1CC2CCCCC2C1.I
InChIInChI=1S/C18H28N4.HI/c1-3-19-18(20-11-17-10-6-7-14(2)21-17)22-12-15-8-4-5-9-16(15)13-22;/h6-7,10,15-16H,3-5,8-9,11-13H2,1-2H3,(H,19,20);1H
InChIKeyWRDFXBJXRFNRAD-UHFFFAOYSA-N
MW428.36 g/mol
LogP3.60
Rot. Bonds3

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

N-ethyl-N'-[(6-methyl-2-pyridinyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide (PubChem CID 109443448) has the molecular formula C18H29IN4 and a molecular weight of 428.36 g/mol. Its IUPAC name is N-ethyl-N'-[(6-methyl-2-pyridinyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-ethyl-N'-[(6-methyl-2-pyridinyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide
PubChem CID109443448
Molecular FormulaC18H29IN4
Molecular Weight428.36 g/mol
Exact Mass428.14
IUPAC NameN-ethyl-N'-[(6-methyl-2-pyridinyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide
SMILESCCN/C(=N\Cc1cccc(C)n1)N1CC2CCCCC2C1.I
InChIInChI=1S/C18H28N4.HI/c1-3-19-18(20-11-17-10-6-7-14(2)21-17)22-12-15-8-4-5-9-16(15)13-22;/h6-7,10,15-16H,3-5,8-9,11-13H2,1-2H3,(H,19,20);1H
InChIKeyWRDFXBJXRFNRAD-UHFFFAOYSA-N
XLogP3.60
TPSA40.52 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.36
LogP ≤ 53.60
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'-methyl-N-[(6-methyl-2-pyridinyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide
CID 109443627
4-ethoxy-N-ethyl-N'-[(6-methyl-2-pyridinyl)methyl]piperidine-1-carboximidamide
CID 111959845
N-ethyl-N'-[(6-methyl-2-pyridinyl)methyl]-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide
CID 111728068
N-ethyl-N'-[(6-methyl-2-pyridinyl)methyl]-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111526031
N-ethyl-4-(2-fluorophenyl)-N'-[(6-methyl-2-pyridinyl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 111149241
3-[[[1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl(ethylamino)methylidene]amino]methyl]-N-ethylbenzamide;hydroiodide
CID 109441930
N-[3-[[[1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl(ethylamino)methylidene]amino]methyl]phenyl]acetamide;hydroiodide
CID 109444016
N-ethyl-N'-[(6-methyl-2-pyridinyl)methyl]-4-pyridin-2-ylpiperazine-1-carboximidamide
CID 111220929
N'-[(1-benzylimidazol-2-yl)methyl]-N-ethyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide
CID 109443010
N'-[(2,3-dimethoxyphenyl)methyl]-N-ethyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide
CID 109442681
N-ethyl-N'-[(3-sulfamoylphenyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide
CID 109441936
N-ethyl-N'-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide
CID 109444368

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N'-[(6-methyl-2-pyridinyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide?
The IUPAC name of N-ethyl-N'-[(6-methyl-2-pyridinyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide (CID 109443448) is N-ethyl-N'-[(6-methyl-2-pyridinyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide.
What is the SMILES notation for N-ethyl-N'-[(6-methyl-2-pyridinyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide?
The canonical SMILES for N-ethyl-N'-[(6-methyl-2-pyridinyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide is CCN/C(=N\Cc1cccc(C)n1)N1CC2CCCCC2C1.I.
What is the InChIKey of N-ethyl-N'-[(6-methyl-2-pyridinyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide?
The InChIKey is WRDFXBJXRFNRAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4.HI/c1-3-19-18(20-11-17-10-6-7-14(2)21-17)22-12-15-8-4-5-9-16(15)13-22;/h6-7,10,15-16H,3-5,8-9,11-13H2,1-2H3,(H,19,20);1H.
What are the key properties of N-ethyl-N'-[(6-methyl-2-pyridinyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide?
N-ethyl-N'-[(6-methyl-2-pyridinyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide has a molecular weight of 428.36 g/mol, XLogP of 3.60, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N'-[(6-methyl-2-pyridinyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide is sourced from PubChem (CID 109443448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).