N-ethyl-N'-[2-(4-methoxyphenyl)ethyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide

C20H31N3O — CID 109444055

IUPACN-ethyl-N'-[2-(4-methoxyphenyl)ethyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide
SMILESCCN/C(=N\CCc1ccc(OC)cc1)N1CC2CCCCC2C1
InChIInChI=1S/C20H31N3O/c1-3-21-20(23-14-17-6-4-5-7-18(17)15-23)22-13-12-16-8-10-19(24-2)11-9-16/h8-11,17-18H,3-7,12-15H2,1-2H3,(H,21,22)
InChIKeyPTCINAJBNVDDAD-UHFFFAOYSA-N
MW329.49 g/mol
LogP3.33
Rot. Bonds5

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

N-ethyl-N'-[2-(4-methoxyphenyl)ethyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide (PubChem CID 109444055) has the molecular formula C20H31N3O and a molecular weight of 329.49 g/mol. Its IUPAC name is N-ethyl-N'-[2-(4-methoxyphenyl)ethyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide.

Molecular Properties

Compound NameN-ethyl-N'-[2-(4-methoxyphenyl)ethyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide
PubChem CID109444055
Molecular FormulaC20H31N3O
Molecular Weight329.49 g/mol
Exact Mass329.25
IUPAC NameN-ethyl-N'-[2-(4-methoxyphenyl)ethyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide
SMILESCCN/C(=N\CCc1ccc(OC)cc1)N1CC2CCCCC2C1
InChIInChI=1S/C20H31N3O/c1-3-21-20(23-14-17-6-4-5-7-18(17)15-23)22-13-12-16-8-10-19(24-2)11-9-16/h8-11,17-18H,3-7,12-15H2,1-2H3,(H,21,22)
InChIKeyPTCINAJBNVDDAD-UHFFFAOYSA-N
XLogP3.33
TPSA36.86 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.49
LogP ≤ 53.33
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'}

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Related Compounds

N'-[2-(3,4-dimethoxyphenyl)ethyl]-N-ethyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide
CID 109443748
N-ethyl-N'-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide
CID 109443099
N-ethyl-N'-[2-(4-methoxyphenyl)ethyl]-4-phenoxypiperidine-1-carboximidamide
CID 109427919
N-ethyl-N'-(2-pyridin-3-ylethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide
CID 109444298
N-[4-[2-[[ethylamino-[3-(4-methoxyphenyl)pyrrolidin-1-yl]methylidene]amino]ethyl]phenyl]acetamide;hydroiodide
CID 111732300
N'-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-N-ethyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide
CID 109443396
N-ethyl-N'-[(3-hydroxy-4-methoxyphenyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide
CID 109442778
N-[2-[[1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl(ethylamino)methylidene]amino]ethyl]-3-methoxybenzamide;hydroiodide
CID 109442346
N-ethyl-N'-[2-(3-methoxyphenyl)ethyl]-3-methylpiperidine-1-carboximidamide
CID 111143808
N-ethyl-N'-[2-(4-methoxyphenyl)ethyl]-4-pyridin-2-ylpiperazine-1-carboximidamide
CID 111220969
N-ethyl-N'-[2-(3-methoxyphenyl)ethyl]pyrrolidine-1-carboximidamide
CID 110956806
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-ethyl-N'-[2-(4-methoxyphenyl)ethyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide?
The IUPAC name of N-ethyl-N'-[2-(4-methoxyphenyl)ethyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide (CID 109444055) is N-ethyl-N'-[2-(4-methoxyphenyl)ethyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide.
What is the SMILES notation for N-ethyl-N'-[2-(4-methoxyphenyl)ethyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide?
The canonical SMILES for N-ethyl-N'-[2-(4-methoxyphenyl)ethyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide is CCN/C(=N\CCc1ccc(OC)cc1)N1CC2CCCCC2C1.
What is the InChIKey of N-ethyl-N'-[2-(4-methoxyphenyl)ethyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide?
The InChIKey is PTCINAJBNVDDAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O/c1-3-21-20(23-14-17-6-4-5-7-18(17)15-23)22-13-12-16-8-10-19(24-2)11-9-16/h8-11,17-18H,3-7,12-15H2,1-2H3,(H,21,22).
What are the key properties of N-ethyl-N'-[2-(4-methoxyphenyl)ethyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide?
N-ethyl-N'-[2-(4-methoxyphenyl)ethyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide has a molecular weight of 329.49 g/mol, XLogP of 3.33, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N'-[2-(4-methoxyphenyl)ethyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide is sourced from PubChem (CID 109444055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).