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

C23H32IN3O3 — CID 111269542

IUPACN-[[2-(ethoxymethyl)phenyl]methyl]-6,7-dimethoxy-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide
SMILESCCOCc1ccccc1CN/C(=N\C)N1CCc2cc(OC)c(OC)cc2C1.I
InChIInChI=1S/C23H31N3O3.HI/c1-5-29-16-19-9-7-6-8-18(19)14-25-23(24-2)26-11-10-17-12-21(27-3)22(28-4)13-20(17)15-26;/h6-9,12-13H,5,10-11,14-16H2,1-4H3,(H,24,25);1H
InChIKeyLXQBWYNHVGSFHV-UHFFFAOYSA-N
MW525.43 g/mol
LogP3.99
Rot. Bonds7

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

N-[[2-(ethoxymethyl)phenyl]methyl]-6,7-dimethoxy-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide (PubChem CID 111269542) has the molecular formula C23H32IN3O3 and a molecular weight of 525.43 g/mol. Its IUPAC name is N-[[2-(ethoxymethyl)phenyl]methyl]-6,7-dimethoxy-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-[[2-(ethoxymethyl)phenyl]methyl]-6,7-dimethoxy-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide
PubChem CID111269542
Molecular FormulaC23H32IN3O3
Molecular Weight525.43 g/mol
Exact Mass525.15
IUPAC NameN-[[2-(ethoxymethyl)phenyl]methyl]-6,7-dimethoxy-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide
SMILESCCOCc1ccccc1CN/C(=N\C)N1CCc2cc(OC)c(OC)cc2C1.I
InChIInChI=1S/C23H31N3O3.HI/c1-5-29-16-19-9-7-6-8-18(19)14-25-23(24-2)26-11-10-17-12-21(27-3)22(28-4)13-20(17)15-26;/h6-9,12-13H,5,10-11,14-16H2,1-4H3,(H,24,25);1H
InChIKeyLXQBWYNHVGSFHV-UHFFFAOYSA-N
XLogP3.99
TPSA55.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.43
LogP ≤ 53.99
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

6,7-dimethoxy-N-[(2-methoxyphenyl)methyl]-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide
CID 111268884
N-ethyl-6,7-dimethoxy-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 111269073
N-(4-ethoxybutyl)-6,7-dimethoxy-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide
CID 111269048
6,7-dimethoxy-N-[[4-(methoxymethyl)phenyl]methyl]-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 111268577
N-[(2,3-dimethoxyphenyl)methyl]-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide
CID 110947675
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
4-[[[C-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-methylcarbonimidoyl]amino]methyl]-N-ethylbenzamide;hydroiodide
CID 111268562
N-ethyl-N'-[[2-(hydroxymethyl)phenyl]methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide
CID 111269822
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

Frequently Asked Questions

What is the IUPAC name of N-[[2-(ethoxymethyl)phenyl]methyl]-6,7-dimethoxy-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide?
The IUPAC name of N-[[2-(ethoxymethyl)phenyl]methyl]-6,7-dimethoxy-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide (CID 111269542) is N-[[2-(ethoxymethyl)phenyl]methyl]-6,7-dimethoxy-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide.
What is the SMILES notation for N-[[2-(ethoxymethyl)phenyl]methyl]-6,7-dimethoxy-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide?
The canonical SMILES for N-[[2-(ethoxymethyl)phenyl]methyl]-6,7-dimethoxy-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide is CCOCc1ccccc1CN/C(=N\C)N1CCc2cc(OC)c(OC)cc2C1.I.
What is the InChIKey of N-[[2-(ethoxymethyl)phenyl]methyl]-6,7-dimethoxy-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide?
The InChIKey is LXQBWYNHVGSFHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O3.HI/c1-5-29-16-19-9-7-6-8-18(19)14-25-23(24-2)26-11-10-17-12-21(27-3)22(28-4)13-20(17)15-26;/h6-9,12-13H,5,10-11,14-16H2,1-4H3,(H,24,25);1H.
What are the key properties of N-[[2-(ethoxymethyl)phenyl]methyl]-6,7-dimethoxy-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide?
N-[[2-(ethoxymethyl)phenyl]methyl]-6,7-dimethoxy-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide has a molecular weight of 525.43 g/mol, XLogP of 3.99, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(ethoxymethyl)phenyl]methyl]-6,7-dimethoxy-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide is sourced from PubChem (CID 111269542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).