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

C22H30IN3O3 — CID 111269822

IUPACN-ethyl-N'-[[2-(hydroxymethyl)phenyl]methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide
SMILESCCN/C(=N\Cc1ccccc1CO)N1CCc2cc(OC)c(OC)cc2C1.I
InChIInChI=1S/C22H29N3O3.HI/c1-4-23-22(24-13-17-7-5-6-8-18(17)15-26)25-10-9-16-11-20(27-2)21(28-3)12-19(16)14-25;/h5-8,11-12,26H,4,9-10,13-15H2,1-3H3,(H,23,24);1H
InChIKeyVLOSLLONUAABLB-UHFFFAOYSA-N
MW511.40 g/mol
LogP3.34
Rot. Bonds6

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

N-ethyl-N'-[[2-(hydroxymethyl)phenyl]methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide (PubChem CID 111269822) has the molecular formula C22H30IN3O3 and a molecular weight of 511.40 g/mol. Its IUPAC name is N-ethyl-N'-[[2-(hydroxymethyl)phenyl]methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-ethyl-N'-[[2-(hydroxymethyl)phenyl]methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide
PubChem CID111269822
Molecular FormulaC22H30IN3O3
Molecular Weight511.40 g/mol
Exact Mass511.13
IUPAC NameN-ethyl-N'-[[2-(hydroxymethyl)phenyl]methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide
SMILESCCN/C(=N\Cc1ccccc1CO)N1CCc2cc(OC)c(OC)cc2C1.I
InChIInChI=1S/C22H29N3O3.HI/c1-4-23-22(24-13-17-7-5-6-8-18(17)15-26)25-10-9-16-11-20(27-2)21(28-3)12-19(16)14-25;/h5-8,11-12,26H,4,9-10,13-15H2,1-3H3,(H,23,24);1H
InChIKeyVLOSLLONUAABLB-UHFFFAOYSA-N
XLogP3.34
TPSA66.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.40
LogP ≤ 53.34
H-Bond Donors ≤ 52
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-ethyl-N'-[(4-hydroxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 111269203
N'-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-ethyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide
CID 111268696
N-ethyl-6,7-dimethoxy-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 111269073
N-ethyl-6,7-dimethoxy-N'-(2-methylsulfanylethyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 111269933
N-ethyl-6,7-dimethoxy-N'-prop-2-ynyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 111269919
N-ethyl-N'-(2-ethylsulfonylethyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide
CID 111269480
6,7-dimethoxy-N-[(2-methoxyphenyl)methyl]-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide
CID 111268884
N'-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N-ethyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide
CID 111269832
N-ethyl-N'-[(3,4,5-trimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 110947054
N-ethyl-6,7-dimethoxy-N'-(2-oxo-2-pyrrolidin-1-ylethyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide
CID 111269786
N-ethyl-6,7-dimethoxy-N'-(2-pyrazol-1-ylethyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide
CID 111269994
N-ethyl-6,7-dimethoxy-N'-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide
CID 111268794

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N'-[[2-(hydroxymethyl)phenyl]methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide?
The IUPAC name of N-ethyl-N'-[[2-(hydroxymethyl)phenyl]methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide (CID 111269822) is N-ethyl-N'-[[2-(hydroxymethyl)phenyl]methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide.
What is the SMILES notation for N-ethyl-N'-[[2-(hydroxymethyl)phenyl]methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide?
The canonical SMILES for N-ethyl-N'-[[2-(hydroxymethyl)phenyl]methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide is CCN/C(=N\Cc1ccccc1CO)N1CCc2cc(OC)c(OC)cc2C1.I.
What is the InChIKey of N-ethyl-N'-[[2-(hydroxymethyl)phenyl]methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide?
The InChIKey is VLOSLLONUAABLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O3.HI/c1-4-23-22(24-13-17-7-5-6-8-18(17)15-26)25-10-9-16-11-20(27-2)21(28-3)12-19(16)14-25;/h5-8,11-12,26H,4,9-10,13-15H2,1-3H3,(H,23,24);1H.
What are the key properties of N-ethyl-N'-[[2-(hydroxymethyl)phenyl]methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide?
N-ethyl-N'-[[2-(hydroxymethyl)phenyl]methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide has a molecular weight of 511.40 g/mol, XLogP of 3.34, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N'-[[2-(hydroxymethyl)phenyl]methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide is sourced from PubChem (CID 111269822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).