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

C21H32FIN4O — CID 109442496

IUPACN-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide
SMILESC/N=C(\NCc1ccc(N2CCOCC2)c(F)c1)N1CC2CCCCC2C1.I
InChIInChI=1S/C21H31FN4O.HI/c1-23-21(26-14-17-4-2-3-5-18(17)15-26)24-13-16-6-7-20(19(22)12-16)25-8-10-27-11-9-25;/h6-7,12,17-18H,2-5,8-11,13-15H2,1H3,(H,23,24);1H
InChIKeyPLFQSPITFYIPCX-UHFFFAOYSA-N
MW502.42 g/mol
LogP3.48
Rot. Bonds3

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

N-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide (PubChem CID 109442496) has the molecular formula C21H32FIN4O and a molecular weight of 502.42 g/mol. Its IUPAC name is N-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide
PubChem CID109442496
Molecular FormulaC21H32FIN4O
Molecular Weight502.42 g/mol
Exact Mass502.16
IUPAC NameN-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide
SMILESC/N=C(\NCc1ccc(N2CCOCC2)c(F)c1)N1CC2CCCCC2C1.I
InChIInChI=1S/C21H31FN4O.HI/c1-23-21(26-14-17-4-2-3-5-18(17)15-26)24-13-16-6-7-20(19(22)12-16)25-8-10-27-11-9-25;/h6-7,12,17-18H,2-5,8-11,13-15H2,1H3,(H,23,24);1H
InChIKeyPLFQSPITFYIPCX-UHFFFAOYSA-N
XLogP3.48
TPSA40.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.42
LogP ≤ 53.48
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

methyl 1-[N-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
CID 111253707
N-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-N'-methyl-2-azaspiro[4.5]decane-2-carboximidamide
CID 111745062
1-(1-cyclopentylpyrrolidin-3-yl)-3-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-2-methylguanidine
CID 111920059
1-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine
CID 111232301
1-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine
CID 111136737
N'-methyl-N-[(2-morpholin-4-yl-3-pyridinyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide
CID 109442201
N-tert-butyl-2-[[N-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-N'-methylcarbamimidoyl]amino]acetamide
CID 111385428
N-[(3-fluoro-4-methylphenyl)methyl]-N'-methyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide
CID 111726634
N'-methyl-N-[[3-(oxan-4-yloxymethyl)phenyl]methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide
CID 109443516
1-[2-(4-chlorophenyl)ethyl]-3-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111196791
1-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-3-heptan-2-yl-2-methylguanidine;hydroiodide
CID 111195461
1-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-2-methyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 111387933

Frequently Asked Questions

What is the IUPAC name of N-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide?
The IUPAC name of N-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide (CID 109442496) is N-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide.
What is the SMILES notation for N-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide?
The canonical SMILES for N-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide is C/N=C(\NCc1ccc(N2CCOCC2)c(F)c1)N1CC2CCCCC2C1.I.
What is the InChIKey of N-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide?
The InChIKey is PLFQSPITFYIPCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31FN4O.HI/c1-23-21(26-14-17-4-2-3-5-18(17)15-26)24-13-16-6-7-20(19(22)12-16)25-8-10-27-11-9-25;/h6-7,12,17-18H,2-5,8-11,13-15H2,1H3,(H,23,24);1H.
What are the key properties of N-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide?
N-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide has a molecular weight of 502.42 g/mol, XLogP of 3.48, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide is sourced from PubChem (CID 109442496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).