N-[(2,3-dimethoxyphenyl)methyl]-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide

C20H26IN3O2 — CID 110947675

IUPACN-[(2,3-dimethoxyphenyl)methyl]-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide
SMILESC/N=C(\NCc1cccc(OC)c1OC)N1CCc2ccccc2C1.I
InChIInChI=1S/C20H25N3O2.HI/c1-21-20(23-12-11-15-7-4-5-8-17(15)14-23)22-13-16-9-6-10-18(24-2)19(16)25-3;/h4-10H,11-14H2,1-3H3,(H,21,22);1H
InChIKeyCXKGISISSRXTCL-UHFFFAOYSA-N
MW467.35 g/mol
LogP3.46
Rot. Bonds4

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

N-[(2,3-dimethoxyphenyl)methyl]-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide (PubChem CID 110947675) has the molecular formula C20H26IN3O2 and a molecular weight of 467.35 g/mol. Its IUPAC name is N-[(2,3-dimethoxyphenyl)methyl]-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-[(2,3-dimethoxyphenyl)methyl]-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide
PubChem CID110947675
Molecular FormulaC20H26IN3O2
Molecular Weight467.35 g/mol
Exact Mass467.11
IUPAC NameN-[(2,3-dimethoxyphenyl)methyl]-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide
SMILESC/N=C(\NCc1cccc(OC)c1OC)N1CCc2ccccc2C1.I
InChIInChI=1S/C20H25N3O2.HI/c1-21-20(23-12-11-15-7-4-5-8-17(15)14-23)22-13-16-9-6-10-18(24-2)19(16)25-3;/h4-10H,11-14H2,1-3H3,(H,21,22);1H
InChIKeyCXKGISISSRXTCL-UHFFFAOYSA-N
XLogP3.46
TPSA46.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.35
LogP ≤ 53.46
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

6,7-dimethoxy-N-[(2-methoxyphenyl)methyl]-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide
CID 111268884
N-[(2,3-dimethoxyphenyl)methyl]-N'-methyl-4-phenylpiperazine-1-carboximidamide;hydroiodide
CID 110962160
N-[(2,3-dimethoxyphenyl)methyl]-N',3,3-trimethylpyrrolidine-1-carboximidamide;hydroiodide
CID 111738665
N-[(6-methoxy-2-pyridinyl)methyl]-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide
CID 110946721
ethyl 4-[N-[(2,3-dimethoxyphenyl)methyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111164128
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]-3-(methoxymethyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
CID 111735834
N-[(2-ethoxy-3-pyridinyl)methyl]-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide
CID 110946399
3-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[(2-methoxyphenyl)methyl]-3-oxopropanamide
CID 108946846
N-[[2-(methanesulfonamido)phenyl]methyl]-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide
CID 110946751
N-[(2,3-dimethoxyphenyl)methyl]-N'-methyl-2-azaspiro[4.5]decane-2-carboximidamide
CID 111745038
N-[(2,3-dimethoxyphenyl)methyl]-3-(4-methoxyphenyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
CID 111731366

Frequently Asked Questions

What is the IUPAC name of N-[(2,3-dimethoxyphenyl)methyl]-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide?
The IUPAC name of N-[(2,3-dimethoxyphenyl)methyl]-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide (CID 110947675) is N-[(2,3-dimethoxyphenyl)methyl]-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide.
What is the SMILES notation for N-[(2,3-dimethoxyphenyl)methyl]-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide?
The canonical SMILES for N-[(2,3-dimethoxyphenyl)methyl]-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide is C/N=C(\NCc1cccc(OC)c1OC)N1CCc2ccccc2C1.I.
What is the InChIKey of N-[(2,3-dimethoxyphenyl)methyl]-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide?
The InChIKey is CXKGISISSRXTCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O2.HI/c1-21-20(23-12-11-15-7-4-5-8-17(15)14-23)22-13-16-9-6-10-18(24-2)19(16)25-3;/h4-10H,11-14H2,1-3H3,(H,21,22);1H.
What are the key properties of N-[(2,3-dimethoxyphenyl)methyl]-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide?
N-[(2,3-dimethoxyphenyl)methyl]-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide has a molecular weight of 467.35 g/mol, XLogP of 3.46, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,3-dimethoxyphenyl)methyl]-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide is sourced from PubChem (CID 110947675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).