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

C19H31IN4O2 — CID 109442956

IUPACN-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide
SMILESC/N=C(\NCc1cccnc1OCCOC)N1CC2CCCCC2C1.I
InChIInChI=1S/C19H30N4O2.HI/c1-20-19(23-13-16-6-3-4-7-17(16)14-23)22-12-15-8-5-9-21-18(15)25-11-10-24-2;/h5,8-9,16-17H,3-4,6-7,10-14H2,1-2H3,(H,20,22);1H
InChIKeyXLJIZHFMEYSIJS-UHFFFAOYSA-N
MW474.39 g/mol
LogP2.92
Rot. Bonds6

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

N-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide (PubChem CID 109442956) has the molecular formula C19H31IN4O2 and a molecular weight of 474.39 g/mol. Its IUPAC name is N-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide
PubChem CID109442956
Molecular FormulaC19H31IN4O2
Molecular Weight474.39 g/mol
Exact Mass474.15
IUPAC NameN-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide
SMILESC/N=C(\NCc1cccnc1OCCOC)N1CC2CCCCC2C1.I
InChIInChI=1S/C19H30N4O2.HI/c1-20-19(23-13-16-6-3-4-7-17(16)14-23)22-12-15-8-5-9-21-18(15)25-11-10-24-2;/h5,8-9,16-17H,3-4,6-7,10-14H2,1-2H3,(H,20,22);1H
InChIKeyXLJIZHFMEYSIJS-UHFFFAOYSA-N
XLogP2.92
TPSA58.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.39
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-N'-methyl-3-phenylpyrrolidine-1-carboximidamide
CID 111723511
N-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-N',3,3-trimethylpyrrolidine-1-carboximidamide;hydroiodide
CID 111739149
N-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide
CID 111741909
N-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-N'-methyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide
CID 111727137
4-(2-chlorophenyl)-N-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 111177707
1-(2-cycloheptyloxyethyl)-3-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide
CID 111575786
4-(2-chlorophenyl)-N-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-N'-methylpiperazine-1-carboximidamide
CID 111177708
N'-methyl-N-(pyridin-2-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide
CID 109442138
1-(3-cyclohexylpropyl)-3-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide
CID 111947640
N-[(2-ethoxy-3-pyridinyl)methyl]-N',3-dimethylpiperidine-1-carboximidamide;hydroiodide
CID 111144415
N'-methyl-N-[(2-morpholin-4-yl-3-pyridinyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide
CID 109442201
N'-methyl-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide
CID 109443548

Frequently Asked Questions

What is the IUPAC name of N-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide?
The IUPAC name of N-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide (CID 109442956) is N-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide.
What is the SMILES notation for N-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide?
The canonical SMILES for N-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide is C/N=C(\NCc1cccnc1OCCOC)N1CC2CCCCC2C1.I.
What is the InChIKey of N-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide?
The InChIKey is XLJIZHFMEYSIJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N4O2.HI/c1-20-19(23-13-16-6-3-4-7-17(16)14-23)22-12-15-8-5-9-21-18(15)25-11-10-24-2;/h5,8-9,16-17H,3-4,6-7,10-14H2,1-2H3,(H,20,22);1H.
What are the key properties of N-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide?
N-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide has a molecular weight of 474.39 g/mol, XLogP of 2.92, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide is sourced from PubChem (CID 109442956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).