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

C20H32IN3O2 — CID 109442988

IUPACN-[(4-ethoxy-3-methoxyphenyl)methyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide
SMILESCCOc1ccc(CN/C(=N\C)N2CC3CCCCC3C2)cc1OC.I
InChIInChI=1S/C20H31N3O2.HI/c1-4-25-18-10-9-15(11-19(18)24-3)12-22-20(21-2)23-13-16-7-5-6-8-17(16)14-23;/h9-11,16-17H,4-8,12-14H2,1-3H3,(H,21,22);1H
InChIKeyODSBVUPOGOMYLJ-UHFFFAOYSA-N
MW473.40 g/mol
LogP3.91
Rot. Bonds5

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

N-[(4-ethoxy-3-methoxyphenyl)methyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide (PubChem CID 109442988) has the molecular formula C20H32IN3O2 and a molecular weight of 473.40 g/mol. Its IUPAC name is N-[(4-ethoxy-3-methoxyphenyl)methyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-[(4-ethoxy-3-methoxyphenyl)methyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide
PubChem CID109442988
Molecular FormulaC20H32IN3O2
Molecular Weight473.40 g/mol
Exact Mass473.15
IUPAC NameN-[(4-ethoxy-3-methoxyphenyl)methyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide
SMILESCCOc1ccc(CN/C(=N\C)N2CC3CCCCC3C2)cc1OC.I
InChIInChI=1S/C20H31N3O2.HI/c1-4-25-18-10-9-15(11-19(18)24-3)12-22-20(21-2)23-13-16-7-5-6-8-17(16)14-23;/h9-11,16-17H,4-8,12-14H2,1-3H3,(H,21,22);1H
InChIKeyODSBVUPOGOMYLJ-UHFFFAOYSA-N
XLogP3.91
TPSA46.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.40
LogP ≤ 53.91
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-[(4-ethoxy-3-methoxyphenyl)methyl]-3-(4-methoxyphenyl)-N'-methylpyrrolidine-1-carboximidamide
CID 111731203
N'-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide
CID 109441673
N'-[2-(3,4-dimethoxyphenyl)ethyl]-N-ethyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide
CID 109443748
N-[[3-(methoxymethyl)phenyl]methyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide
CID 109443325
N-[(4-cyclopentyloxy-3-methoxyphenyl)methyl]-4-ethoxy-N'-methylpiperidine-1-carboximidamide
CID 111959667
N-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
CID 110956533
N-[(4-cyclopentyloxy-3-methoxyphenyl)methyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide
CID 119144404
4-ethoxy-N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-N'-methylpiperidine-1-carboximidamide;hydroiodide
CID 111958532
N-[(3,4-dimethoxyphenyl)methyl]-3-(methoxymethyl)-N'-methylpyrrolidine-1-carboximidamide
CID 111737077
N-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide
CID 109443819
N-[(4-ethoxy-3-methoxyphenyl)methyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide
CID 109434556
ethyl 1-[N-[(3,4-dimethoxyphenyl)methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
CID 111157654

Frequently Asked Questions

What is the IUPAC name of N-[(4-ethoxy-3-methoxyphenyl)methyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide?
The IUPAC name of N-[(4-ethoxy-3-methoxyphenyl)methyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide (CID 109442988) is N-[(4-ethoxy-3-methoxyphenyl)methyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide.
What is the SMILES notation for N-[(4-ethoxy-3-methoxyphenyl)methyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide?
The canonical SMILES for N-[(4-ethoxy-3-methoxyphenyl)methyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide is CCOc1ccc(CN/C(=N\C)N2CC3CCCCC3C2)cc1OC.I.
What is the InChIKey of N-[(4-ethoxy-3-methoxyphenyl)methyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide?
The InChIKey is ODSBVUPOGOMYLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O2.HI/c1-4-25-18-10-9-15(11-19(18)24-3)12-22-20(21-2)23-13-16-7-5-6-8-17(16)14-23;/h9-11,16-17H,4-8,12-14H2,1-3H3,(H,21,22);1H.
What are the key properties of N-[(4-ethoxy-3-methoxyphenyl)methyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide?
N-[(4-ethoxy-3-methoxyphenyl)methyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide has a molecular weight of 473.40 g/mol, XLogP of 3.91, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-ethoxy-3-methoxyphenyl)methyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide is sourced from PubChem (CID 109442988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).