N-(5-fluoro-2-hydroxyphenyl)-N'-[(2-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide

C24H24FN3O2 — CID 134091697

IUPACN-(5-fluoro-2-hydroxyphenyl)-N'-[(2-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide
SMILESCOc1ccccc1C/N=C(/Nc1cc(F)ccc1O)N1CCc2ccccc2C1
InChIInChI=1S/C24H24FN3O2/c1-30-23-9-5-4-7-18(23)15-26-24(27-21-14-20(25)10-11-22(21)29)28-13-12-17-6-2-3-8-19(17)16-28/h2-11,14,29H,12-13,15-16H2,1H3,(H,26,27)
InChIKeyOUGGMHRCCFOUAG-UHFFFAOYSA-N
MW405.47 g/mol
LogP4.57
Rot. Bonds4

About N-(5-fluoro-2-hydroxyphenyl)-N'-[(2-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide

N-(5-fluoro-2-hydroxyphenyl)-N'-[(2-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide (PubChem CID 134091697) has the molecular formula C24H24FN3O2 and a molecular weight of 405.47 g/mol. Its IUPAC name is N-(5-fluoro-2-hydroxyphenyl)-N'-[(2-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide.

Molecular Properties

Compound NameN-(5-fluoro-2-hydroxyphenyl)-N'-[(2-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide
PubChem CID134091697
Molecular FormulaC24H24FN3O2
Molecular Weight405.47 g/mol
Exact Mass405.19
IUPAC NameN-(5-fluoro-2-hydroxyphenyl)-N'-[(2-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide
SMILESCOc1ccccc1C/N=C(/Nc1cc(F)ccc1O)N1CCc2ccccc2C1
InChIInChI=1S/C24H24FN3O2/c1-30-23-9-5-4-7-18(23)15-26-24(27-21-14-20(25)10-11-22(21)29)28-13-12-17-6-2-3-8-19(17)16-28/h2-11,14,29H,12-13,15-16H2,1H3,(H,26,27)
InChIKeyOUGGMHRCCFOUAG-UHFFFAOYSA-N
XLogP4.57
TPSA57.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.47
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-(2-hydroxy-5-phenylphenyl)-N'-(2-methoxyethyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 134111550
N-(5-tert-butyl-2-hydroxyphenyl)-N'-(2-methoxyethyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 134091721
1-(2,3-dihydroxypropyl)-3-(5-fluoro-2-hydroxyphenyl)-2-[(2-methoxyphenyl)methyl]guanidine
CID 134091710
1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-ethyl-2-[(2-methoxyphenyl)methyl]guanidine
CID 111215625
N-ethyl-N'-[(3,4,5-trimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 110947054
N-[5-[[[3,4-dihydro-1H-isoquinolin-2-yl(ethylamino)methylidene]amino]methyl]-2-methoxyphenyl]acetamide
CID 110947140
N-[(2,3-dimethoxyphenyl)methyl]-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide
CID 110947675
N-ethyl-N'-[[2-(hydroxymethyl)phenyl]methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide
CID 111269822
6,7-dimethoxy-N-[(2-methoxyphenyl)methyl]-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide
CID 111268884
N'-[2-(2-aminoethylsulfanyl)ethyl]-N-(3-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 134099407
3-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[(2-methoxyphenyl)methyl]-3-oxopropanamide
CID 108946846
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[2-(2-methoxyphenyl)ethylamino]ethanone
CID 109000050

Frequently Asked Questions

What is the IUPAC name of N-(5-fluoro-2-hydroxyphenyl)-N'-[(2-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide?
The IUPAC name of N-(5-fluoro-2-hydroxyphenyl)-N'-[(2-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide (CID 134091697) is N-(5-fluoro-2-hydroxyphenyl)-N'-[(2-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide.
What is the SMILES notation for N-(5-fluoro-2-hydroxyphenyl)-N'-[(2-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide?
The canonical SMILES for N-(5-fluoro-2-hydroxyphenyl)-N'-[(2-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide is COc1ccccc1C/N=C(/Nc1cc(F)ccc1O)N1CCc2ccccc2C1.
What is the InChIKey of N-(5-fluoro-2-hydroxyphenyl)-N'-[(2-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide?
The InChIKey is OUGGMHRCCFOUAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24FN3O2/c1-30-23-9-5-4-7-18(23)15-26-24(27-21-14-20(25)10-11-22(21)29)28-13-12-17-6-2-3-8-19(17)16-28/h2-11,14,29H,12-13,15-16H2,1H3,(H,26,27).
What are the key properties of N-(5-fluoro-2-hydroxyphenyl)-N'-[(2-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide?
N-(5-fluoro-2-hydroxyphenyl)-N'-[(2-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide has a molecular weight of 405.47 g/mol, XLogP of 4.57, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-fluoro-2-hydroxyphenyl)-N'-[(2-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide is sourced from PubChem (CID 134091697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).