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

C23H32IN3O3 — CID 111269766

IUPACN-ethyl-N'-[2-hydroxy-2-(4-methylphenyl)ethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide
SMILESCCN/C(=N\CC(O)c1ccc(C)cc1)N1CCc2cc(OC)c(OC)cc2C1.I
InChIInChI=1S/C23H31N3O3.HI/c1-5-24-23(25-14-20(27)17-8-6-16(2)7-9-17)26-11-10-18-12-21(28-3)22(29-4)13-19(18)15-26;/h6-9,12-13,20,27H,5,10-11,14-15H2,1-4H3,(H,24,25);1H
InChIKeyAQYWGIFOGWTIHH-UHFFFAOYSA-N
MW525.43 g/mol
LogP3.69
Rot. Bonds6

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

N-ethyl-N'-[2-hydroxy-2-(4-methylphenyl)ethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide (PubChem CID 111269766) has the molecular formula C23H32IN3O3 and a molecular weight of 525.43 g/mol. Its IUPAC name is N-ethyl-N'-[2-hydroxy-2-(4-methylphenyl)ethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-ethyl-N'-[2-hydroxy-2-(4-methylphenyl)ethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide
PubChem CID111269766
Molecular FormulaC23H32IN3O3
Molecular Weight525.43 g/mol
Exact Mass525.15
IUPAC NameN-ethyl-N'-[2-hydroxy-2-(4-methylphenyl)ethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide
SMILESCCN/C(=N\CC(O)c1ccc(C)cc1)N1CCc2cc(OC)c(OC)cc2C1.I
InChIInChI=1S/C23H31N3O3.HI/c1-5-24-23(25-14-20(27)17-8-6-16(2)7-9-17)26-11-10-18-12-21(28-3)22(29-4)13-19(18)15-26;/h6-9,12-13,20,27H,5,10-11,14-15H2,1-4H3,(H,24,25);1H
InChIKeyAQYWGIFOGWTIHH-UHFFFAOYSA-N
XLogP3.69
TPSA66.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.43
LogP ≤ 53.69
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-6,7-dimethoxy-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 111269073
N-ethyl-N'-[2-(4-ethylpiperazin-1-yl)propyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 111268819
N'-[2-(dimethylamino)-2-thiophen-2-ylethyl]-N-ethyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 111269625
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
N-ethyl-N'-[(4-hydroxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 111269203
N-ethyl-N'-[[2-(hydroxymethyl)phenyl]methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide
CID 111269822
N-ethyl-6,7-dimethoxy-N'-(2-oxo-2-pyrrolidin-1-ylethyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide
CID 111269786
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-[4-[2-[[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(ethylamino)methylidene]amino]ethyl]phenyl]acetamide
CID 111269573
3-[[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(ethylamino)methylidene]amino]-N-(5-methyl-2-pyridinyl)propanamide;hydroiodide
CID 111269090

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N'-[2-hydroxy-2-(4-methylphenyl)ethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide?
The IUPAC name of N-ethyl-N'-[2-hydroxy-2-(4-methylphenyl)ethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide (CID 111269766) is N-ethyl-N'-[2-hydroxy-2-(4-methylphenyl)ethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide.
What is the SMILES notation for N-ethyl-N'-[2-hydroxy-2-(4-methylphenyl)ethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide?
The canonical SMILES for N-ethyl-N'-[2-hydroxy-2-(4-methylphenyl)ethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide is CCN/C(=N\CC(O)c1ccc(C)cc1)N1CCc2cc(OC)c(OC)cc2C1.I.
What is the InChIKey of N-ethyl-N'-[2-hydroxy-2-(4-methylphenyl)ethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide?
The InChIKey is AQYWGIFOGWTIHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O3.HI/c1-5-24-23(25-14-20(27)17-8-6-16(2)7-9-17)26-11-10-18-12-21(28-3)22(29-4)13-19(18)15-26;/h6-9,12-13,20,27H,5,10-11,14-15H2,1-4H3,(H,24,25);1H.
What are the key properties of N-ethyl-N'-[2-hydroxy-2-(4-methylphenyl)ethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide?
N-ethyl-N'-[2-hydroxy-2-(4-methylphenyl)ethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide has a molecular weight of 525.43 g/mol, XLogP of 3.69, 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-hydroxy-2-(4-methylphenyl)ethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide is sourced from PubChem (CID 111269766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).