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

C21H27N3O3 — CID 111269203

IUPACN-ethyl-N'-[(4-hydroxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboximidamide
SMILESCCN/C(=N\Cc1ccc(O)cc1)N1CCc2cc(OC)c(OC)cc2C1
InChIInChI=1S/C21H27N3O3/c1-4-22-21(23-13-15-5-7-18(25)8-6-15)24-10-9-16-11-19(26-2)20(27-3)12-17(16)14-24/h5-8,11-12,25H,4,9-10,13-14H2,1-3H3,(H,22,23)
InChIKeyAOBORHDQMCSVHN-UHFFFAOYSA-N
MW369.47 g/mol
LogP2.93
Rot. Bonds5

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

N-ethyl-N'-[(4-hydroxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboximidamide (PubChem CID 111269203) has the molecular formula C21H27N3O3 and a molecular weight of 369.47 g/mol. Its IUPAC name is N-ethyl-N'-[(4-hydroxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboximidamide.

Molecular Properties

Compound NameN-ethyl-N'-[(4-hydroxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboximidamide
PubChem CID111269203
Molecular FormulaC21H27N3O3
Molecular Weight369.47 g/mol
Exact Mass369.21
IUPAC NameN-ethyl-N'-[(4-hydroxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboximidamide
SMILESCCN/C(=N\Cc1ccc(O)cc1)N1CCc2cc(OC)c(OC)cc2C1
InChIInChI=1S/C21H27N3O3/c1-4-22-21(23-13-15-5-7-18(25)8-6-15)24-10-9-16-11-19(26-2)20(27-3)12-17(16)14-24/h5-8,11-12,25H,4,9-10,13-14H2,1-3H3,(H,22,23)
InChIKeyAOBORHDQMCSVHN-UHFFFAOYSA-N
XLogP2.93
TPSA66.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.47
LogP ≤ 52.93
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'}

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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-(hydroxymethyl)phenyl]methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide
CID 111269822
N-ethyl-6,7-dimethoxy-N'-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 111269201
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-6,7-dimethoxy-N'-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide
CID 111268794
N-ethyl-N'-[(3,4,5-trimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 110947054
2-[3-[[[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(ethylamino)methylidene]amino]methyl]phenoxy]acetamide
CID 111984063
N-[4-[2-[[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(ethylamino)methylidene]amino]ethyl]phenyl]acetamide
CID 111269573
N-ethyl-N'-(2-ethylsulfonylethyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide
CID 111269480
N-ethyl-6,7-dimethoxy-N'-(5-methoxypentyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 111269719
N-ethyl-N'-[2-(4-ethylpiperazin-1-yl)propyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 111268819

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N'-[(4-hydroxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboximidamide?
The IUPAC name of N-ethyl-N'-[(4-hydroxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboximidamide (CID 111269203) is N-ethyl-N'-[(4-hydroxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboximidamide.
What is the SMILES notation for N-ethyl-N'-[(4-hydroxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboximidamide?
The canonical SMILES for N-ethyl-N'-[(4-hydroxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboximidamide is CCN/C(=N\Cc1ccc(O)cc1)N1CCc2cc(OC)c(OC)cc2C1.
What is the InChIKey of N-ethyl-N'-[(4-hydroxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboximidamide?
The InChIKey is AOBORHDQMCSVHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O3/c1-4-22-21(23-13-15-5-7-18(25)8-6-15)24-10-9-16-11-19(26-2)20(27-3)12-17(16)14-24/h5-8,11-12,25H,4,9-10,13-14H2,1-3H3,(H,22,23).
What are the key properties of N-ethyl-N'-[(4-hydroxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboximidamide?
N-ethyl-N'-[(4-hydroxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboximidamide has a molecular weight of 369.47 g/mol, XLogP of 2.93, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N'-[(4-hydroxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboximidamide is sourced from PubChem (CID 111269203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).