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

C18H26F2IN3O — CID 109443868

IUPACN-[[2-(difluoromethoxy)phenyl]methyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide
SMILESC/N=C(\NCc1ccccc1OC(F)F)N1CC2CCCCC2C1.I
InChIInChI=1S/C18H25F2N3O.HI/c1-21-18(23-11-14-7-2-3-8-15(14)12-23)22-10-13-6-4-5-9-16(13)24-17(19)20;/h4-6,9,14-15,17H,2-3,7-8,10-12H2,1H3,(H,21,22);1H
InChIKeyILQKKLOYYCGGBZ-UHFFFAOYSA-N
MW465.33 g/mol
LogP4.10
Rot. Bonds4

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

N-[[2-(difluoromethoxy)phenyl]methyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide (PubChem CID 109443868) has the molecular formula C18H26F2IN3O and a molecular weight of 465.33 g/mol. Its IUPAC name is N-[[2-(difluoromethoxy)phenyl]methyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-[[2-(difluoromethoxy)phenyl]methyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide
PubChem CID109443868
Molecular FormulaC18H26F2IN3O
Molecular Weight465.33 g/mol
Exact Mass465.11
IUPAC NameN-[[2-(difluoromethoxy)phenyl]methyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide
SMILESC/N=C(\NCc1ccccc1OC(F)F)N1CC2CCCCC2C1.I
InChIInChI=1S/C18H25F2N3O.HI/c1-21-18(23-11-14-7-2-3-8-15(14)12-23)22-10-13-6-4-5-9-16(13)24-17(19)20;/h4-6,9,14-15,17H,2-3,7-8,10-12H2,1H3,(H,21,22);1H
InChIKeyILQKKLOYYCGGBZ-UHFFFAOYSA-N
XLogP4.10
TPSA36.86 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.33
LogP ≤ 54.10
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-[[2-(difluoromethoxy)phenyl]methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109377526
N'-methyl-N-[(2-nitrophenyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide
CID 109441612
N'-methyl-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide
CID 109443548
1-[2-[cyclohexyl(methyl)amino]ethyl]-3-[[2-(difluoromethoxy)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111866257
N-cyclohexyl-2-[[N-[[2-(difluoromethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide
CID 111865007
N'-methyl-N-(pyridin-2-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide
CID 109442138
N-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide
CID 109442956
N-[[2-(difluoromethoxy)phenyl]methyl]-3-hydroxypiperidine-1-carboxamide
CID 110895568
1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-[[2-(difluoromethoxy)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111865043
N-[(2-ethoxyphenyl)methyl]-N',3-dimethylpiperidine-1-carboximidamide;hydroiodide
CID 111143731
1-[2-[cyclopropyl(cyclopropylmethyl)amino]ethyl]-3-[[2-(difluoromethoxy)phenyl]methyl]-2-methylguanidine
CID 111864710
1-[2-cyclopropyl-2-(dimethylamino)ethyl]-3-[[2-(difluoromethoxy)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111865723

Frequently Asked Questions

What is the IUPAC name of N-[[2-(difluoromethoxy)phenyl]methyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide?
The IUPAC name of N-[[2-(difluoromethoxy)phenyl]methyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide (CID 109443868) is N-[[2-(difluoromethoxy)phenyl]methyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide.
What is the SMILES notation for N-[[2-(difluoromethoxy)phenyl]methyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide?
The canonical SMILES for N-[[2-(difluoromethoxy)phenyl]methyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide is C/N=C(\NCc1ccccc1OC(F)F)N1CC2CCCCC2C1.I.
What is the InChIKey of N-[[2-(difluoromethoxy)phenyl]methyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide?
The InChIKey is ILQKKLOYYCGGBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25F2N3O.HI/c1-21-18(23-11-14-7-2-3-8-15(14)12-23)22-10-13-6-4-5-9-16(13)24-17(19)20;/h4-6,9,14-15,17H,2-3,7-8,10-12H2,1H3,(H,21,22);1H.
What are the key properties of N-[[2-(difluoromethoxy)phenyl]methyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide?
N-[[2-(difluoromethoxy)phenyl]methyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide has a molecular weight of 465.33 g/mol, XLogP of 4.10, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(difluoromethoxy)phenyl]methyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide is sourced from PubChem (CID 109443868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).