6,7-dimethoxy-N-[(2-methoxyphenyl)methyl]-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide

C21H28IN3O3 — CID 111268884

IUPAC6,7-dimethoxy-N-[(2-methoxyphenyl)methyl]-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide
SMILESC/N=C(\NCc1ccccc1OC)N1CCc2cc(OC)c(OC)cc2C1.I
InChIInChI=1S/C21H27N3O3.HI/c1-22-21(23-13-16-7-5-6-8-18(16)25-2)24-10-9-15-11-19(26-3)20(27-4)12-17(15)14-24;/h5-8,11-12H,9-10,13-14H2,1-4H3,(H,22,23);1H
InChIKeyKKBJIWHWPTYIOB-UHFFFAOYSA-N
MW497.38 g/mol
LogP3.46
Rot. Bonds5

About 6,7-dimethoxy-N-[(2-methoxyphenyl)methyl]-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide

6,7-dimethoxy-N-[(2-methoxyphenyl)methyl]-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide (PubChem CID 111268884) has the molecular formula C21H28IN3O3 and a molecular weight of 497.38 g/mol. Its IUPAC name is 6,7-dimethoxy-N-[(2-methoxyphenyl)methyl]-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide.

Molecular Properties

Compound Name6,7-dimethoxy-N-[(2-methoxyphenyl)methyl]-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide
PubChem CID111268884
Molecular FormulaC21H28IN3O3
Molecular Weight497.38 g/mol
Exact Mass497.12
IUPAC Name6,7-dimethoxy-N-[(2-methoxyphenyl)methyl]-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide
SMILESC/N=C(\NCc1ccccc1OC)N1CCc2cc(OC)c(OC)cc2C1.I
InChIInChI=1S/C21H27N3O3.HI/c1-22-21(23-13-16-7-5-6-8-18(16)25-2)24-10-9-15-11-19(26-3)20(27-4)12-17(15)14-24;/h5-8,11-12H,9-10,13-14H2,1-4H3,(H,22,23);1H
InChIKeyKKBJIWHWPTYIOB-UHFFFAOYSA-N
XLogP3.46
TPSA55.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.38
LogP ≤ 53.46
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

N-[[2-(ethoxymethyl)phenyl]methyl]-6,7-dimethoxy-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide
CID 111269542
N-[(2,3-dimethoxyphenyl)methyl]-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide
CID 110947675
N-ethyl-6,7-dimethoxy-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 111269073
6,7-dimethoxy-N-[[4-(methoxymethyl)phenyl]methyl]-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 111268577
6,7-dimethoxy-N'-methyl-N-(2-phenylethyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 111269605
N-(1,3-benzodioxol-5-ylmethyl)-6,7-dimethoxy-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide
CID 111269750
6,7-dimethoxy-N'-methyl-N-prop-2-ynyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 111269165
methyl N-[4-[[[C-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-methylcarbonimidoyl]amino]methyl]phenyl]carbamate;hydroiodide
CID 111269150
6,7-dimethoxy-N'-methyl-N-[(4-pyrazol-1-ylphenyl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide
CID 111269366
6,7-dimethoxy-N'-methyl-N-[2-(2,3,4-trimethoxyphenyl)ethyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide
CID 111269024
4-[[[C-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-methylcarbonimidoyl]amino]methyl]-N-ethylbenzamide;hydroiodide
CID 111268562
6,7-dimethoxy-N'-methyl-N-[(3-nitrophenyl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 111269443

Frequently Asked Questions

What is the IUPAC name of 6,7-dimethoxy-N-[(2-methoxyphenyl)methyl]-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide?
The IUPAC name of 6,7-dimethoxy-N-[(2-methoxyphenyl)methyl]-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide (CID 111268884) is 6,7-dimethoxy-N-[(2-methoxyphenyl)methyl]-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide.
What is the SMILES notation for 6,7-dimethoxy-N-[(2-methoxyphenyl)methyl]-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide?
The canonical SMILES for 6,7-dimethoxy-N-[(2-methoxyphenyl)methyl]-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide is C/N=C(\NCc1ccccc1OC)N1CCc2cc(OC)c(OC)cc2C1.I.
What is the InChIKey of 6,7-dimethoxy-N-[(2-methoxyphenyl)methyl]-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide?
The InChIKey is KKBJIWHWPTYIOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O3.HI/c1-22-21(23-13-16-7-5-6-8-18(16)25-2)24-10-9-15-11-19(26-3)20(27-4)12-17(15)14-24;/h5-8,11-12H,9-10,13-14H2,1-4H3,(H,22,23);1H.
What are the key properties of 6,7-dimethoxy-N-[(2-methoxyphenyl)methyl]-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide?
6,7-dimethoxy-N-[(2-methoxyphenyl)methyl]-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide has a molecular weight of 497.38 g/mol, XLogP of 3.46, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dimethoxy-N-[(2-methoxyphenyl)methyl]-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide is sourced from PubChem (CID 111268884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).