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

C20H31N3O3 — CID 109441673

IUPACN'-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide
SMILESC/N=C(\NCc1cc(OC)c(OC)c(OC)c1)N1CC2CCCCC2C1
InChIInChI=1S/C20H31N3O3/c1-21-20(23-12-15-7-5-6-8-16(15)13-23)22-11-14-9-17(24-2)19(26-4)18(10-14)25-3/h9-10,15-16H,5-8,11-13H2,1-4H3,(H,21,22)
InChIKeyOTGUTDRODAAPQV-UHFFFAOYSA-N
MW361.49 g/mol
LogP2.91
Rot. Bonds5

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

N'-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide (PubChem CID 109441673) has the molecular formula C20H31N3O3 and a molecular weight of 361.49 g/mol. Its IUPAC name is N'-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide.

Molecular Properties

Compound NameN'-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide
PubChem CID109441673
Molecular FormulaC20H31N3O3
Molecular Weight361.49 g/mol
Exact Mass361.24
IUPAC NameN'-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide
SMILESC/N=C(\NCc1cc(OC)c(OC)c(OC)c1)N1CC2CCCCC2C1
InChIInChI=1S/C20H31N3O3/c1-21-20(23-12-15-7-5-6-8-16(15)13-23)22-11-14-9-17(24-2)19(26-4)18(10-14)25-3/h9-10,15-16H,5-8,11-13H2,1-4H3,(H,21,22)
InChIKeyOTGUTDRODAAPQV-UHFFFAOYSA-N
XLogP2.91
TPSA55.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.49
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[(4-ethoxy-3-methoxyphenyl)methyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide
CID 109442988
N'-methyl-3-phenyl-N-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidine-1-carboximidamide
CID 111722951
N-[[3-(methoxymethyl)phenyl]methyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide
CID 109443325
N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-N',4-dimethylpiperidine-1-carboximidamide;hydroiodide
CID 111209946
1-cyclohexyl-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 110958176
N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-3-(2-methoxyethoxymethyl)-N'-methylpyrrolidine-1-carboximidamide
CID 111747248
2-(cyclopropylmethylamino)-N-[(3,4,5-trimethoxyphenyl)methyl]acetamide
CID 119691576
N'-methyl-4-pyrimidin-2-yl-N-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1-carboximidamide
CID 111205746
N-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide
CID 109443819
N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-2-ethyl-N'-methylthiomorpholine-4-carboximidamide
CID 109485522
N-[(4-cyanophenyl)methyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide
CID 109443327
1-(2-cyclopropylethyl)-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 111604741

Frequently Asked Questions

What is the IUPAC name of N'-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide?
The IUPAC name of N'-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide (CID 109441673) is N'-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide.
What is the SMILES notation for N'-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide?
The canonical SMILES for N'-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide is C/N=C(\NCc1cc(OC)c(OC)c(OC)c1)N1CC2CCCCC2C1.
What is the InChIKey of N'-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide?
The InChIKey is OTGUTDRODAAPQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O3/c1-21-20(23-12-15-7-5-6-8-16(15)13-23)22-11-14-9-17(24-2)19(26-4)18(10-14)25-3/h9-10,15-16H,5-8,11-13H2,1-4H3,(H,21,22).
What are the key properties of N'-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide?
N'-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide has a molecular weight of 361.49 g/mol, XLogP of 2.91, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide is sourced from PubChem (CID 109441673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).