N-ethyl-N'-[(3,4,5-trimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide

C22H29N3O3 — CID 110947054

IUPACN-ethyl-N'-[(3,4,5-trimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide
SMILESCCN/C(=N\Cc1cc(OC)c(OC)c(OC)c1)N1CCc2ccccc2C1
InChIInChI=1S/C22H29N3O3/c1-5-23-22(25-11-10-17-8-6-7-9-18(17)15-25)24-14-16-12-19(26-2)21(28-4)20(13-16)27-3/h6-9,12-13H,5,10-11,14-15H2,1-4H3,(H,23,24)
InChIKeyIZMADCHSKLPNRW-UHFFFAOYSA-N
MW383.49 g/mol
LogP3.24
Rot. Bonds6

About N-ethyl-N'-[(3,4,5-trimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide

N-ethyl-N'-[(3,4,5-trimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide (PubChem CID 110947054) has the molecular formula C22H29N3O3 and a molecular weight of 383.49 g/mol. Its IUPAC name is N-ethyl-N'-[(3,4,5-trimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide.

Molecular Properties

Compound NameN-ethyl-N'-[(3,4,5-trimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide
PubChem CID110947054
Molecular FormulaC22H29N3O3
Molecular Weight383.49 g/mol
Exact Mass383.22
IUPAC NameN-ethyl-N'-[(3,4,5-trimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide
SMILESCCN/C(=N\Cc1cc(OC)c(OC)c(OC)c1)N1CCc2ccccc2C1
InChIInChI=1S/C22H29N3O3/c1-5-23-22(25-11-10-17-8-6-7-9-18(17)15-25)24-14-16-12-19(26-2)21(28-4)20(13-16)27-3/h6-9,12-13H,5,10-11,14-15H2,1-4H3,(H,23,24)
InChIKeyIZMADCHSKLPNRW-UHFFFAOYSA-N
XLogP3.24
TPSA55.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.49
LogP ≤ 53.24
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'}

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Related Compounds

N-[5-[[[3,4-dihydro-1H-isoquinolin-2-yl(ethylamino)methylidene]amino]methyl]-2-methoxyphenyl]acetamide
CID 110947140
N-ethyl-N'-[(2-methoxy-4-pyridinyl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide
CID 110947611
N-ethyl-N'-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 110955991
N-ethyl-4-(2-methoxyphenyl)-N'-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1-carboximidamide
CID 111133661
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
3-benzyl-N-ethyl-N'-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidine-1-carboximidamide
CID 111724939
N-ethyl-4-pyridin-2-yl-N'-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1-carboximidamide
CID 111219193
N-ethyl-N'-[[4-(methylsulfonylmethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 110947542
N-ethyl-N'-[[2-(hydroxymethyl)phenyl]methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide
CID 111269822
2-[[3,4-dihydro-1H-isoquinolin-2-yl(ethylamino)methylidene]amino]-N-[(4-methoxyphenyl)methyl]acetamide
CID 110946582
N-ethyl-N'-[[4-(methylsulfamoylmethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 110947070

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N'-[(3,4,5-trimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide?
The IUPAC name of N-ethyl-N'-[(3,4,5-trimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide (CID 110947054) is N-ethyl-N'-[(3,4,5-trimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide.
What is the SMILES notation for N-ethyl-N'-[(3,4,5-trimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide?
The canonical SMILES for N-ethyl-N'-[(3,4,5-trimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide is CCN/C(=N\Cc1cc(OC)c(OC)c(OC)c1)N1CCc2ccccc2C1.
What is the InChIKey of N-ethyl-N'-[(3,4,5-trimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide?
The InChIKey is IZMADCHSKLPNRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O3/c1-5-23-22(25-11-10-17-8-6-7-9-18(17)15-25)24-14-16-12-19(26-2)21(28-4)20(13-16)27-3/h6-9,12-13H,5,10-11,14-15H2,1-4H3,(H,23,24).
What are the key properties of N-ethyl-N'-[(3,4,5-trimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide?
N-ethyl-N'-[(3,4,5-trimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide has a molecular weight of 383.49 g/mol, XLogP of 3.24, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N'-[(3,4,5-trimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide is sourced from PubChem (CID 110947054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).