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

C21H27N3O2S — CID 110947542

IUPACN-ethyl-N'-[[4-(methylsulfonylmethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide
SMILESCCN/C(=N\Cc1ccc(CS(C)(=O)=O)cc1)N1CCc2ccccc2C1
InChIInChI=1S/C21H27N3O2S/c1-3-22-21(24-13-12-19-6-4-5-7-20(19)15-24)23-14-17-8-10-18(11-9-17)16-27(2,25)26/h4-11H,3,12-16H2,1-2H3,(H,22,23)
InChIKeyUKGRYZRPUAUKDL-UHFFFAOYSA-N
MW385.53 g/mol
LogP2.76
Rot. Bonds5

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

N-ethyl-N'-[[4-(methylsulfonylmethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide (PubChem CID 110947542) has the molecular formula C21H27N3O2S and a molecular weight of 385.53 g/mol. Its IUPAC name is N-ethyl-N'-[[4-(methylsulfonylmethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide.

Molecular Properties

Compound NameN-ethyl-N'-[[4-(methylsulfonylmethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide
PubChem CID110947542
Molecular FormulaC21H27N3O2S
Molecular Weight385.53 g/mol
Exact Mass385.18
IUPAC NameN-ethyl-N'-[[4-(methylsulfonylmethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide
SMILESCCN/C(=N\Cc1ccc(CS(C)(=O)=O)cc1)N1CCc2ccccc2C1
InChIInChI=1S/C21H27N3O2S/c1-3-22-21(24-13-12-19-6-4-5-7-20(19)15-24)23-14-17-8-10-18(11-9-17)16-27(2,25)26/h4-11H,3,12-16H2,1-2H3,(H,22,23)
InChIKeyUKGRYZRPUAUKDL-UHFFFAOYSA-N
XLogP2.76
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.53
LogP ≤ 52.76
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'}

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Related Compounds

N-ethyl-N'-[[4-(methylsulfamoylmethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 110947070
N-ethyl-N'-[(3,4,5-trimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 110947054
N-[5-[[[3,4-dihydro-1H-isoquinolin-2-yl(ethylamino)methylidene]amino]methyl]-2-methoxyphenyl]acetamide
CID 110947140
N-ethyl-N'-[3-(ethylsulfonylamino)propyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide
CID 110946983
N-ethyl-N'-[(2-methoxy-4-pyridinyl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide
CID 110947611
N-ethyl-N'-(2-oxo-2-piperidin-1-ylethyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 110946602
2-[[N-benzyl-C-(3,4-dihydro-1H-isoquinolin-2-yl)carbonimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 110947341
N-ethyl-N'-[2-[ethyl(methyl)amino]ethyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide
CID 110946687
2-[[3,4-dihydro-1H-isoquinolin-2-yl(ethylamino)methylidene]amino]-N-[(4-methoxyphenyl)methyl]acetamide
CID 110946582
N-ethyl-N'-[(2-pyrazol-1-yl-4-pyridinyl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 110946394
N'-[2-(4-acetylpiperazin-1-yl)ethyl]-N-ethyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 110946548
3-[[3,4-dihydro-1H-isoquinolin-2-yl(ethylamino)methylidene]amino]-N-propylpropanamide
CID 110947716

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N'-[[4-(methylsulfonylmethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide?
The IUPAC name of N-ethyl-N'-[[4-(methylsulfonylmethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide (CID 110947542) is N-ethyl-N'-[[4-(methylsulfonylmethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide.
What is the SMILES notation for N-ethyl-N'-[[4-(methylsulfonylmethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide?
The canonical SMILES for N-ethyl-N'-[[4-(methylsulfonylmethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide is CCN/C(=N\Cc1ccc(CS(C)(=O)=O)cc1)N1CCc2ccccc2C1.
What is the InChIKey of N-ethyl-N'-[[4-(methylsulfonylmethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide?
The InChIKey is UKGRYZRPUAUKDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O2S/c1-3-22-21(24-13-12-19-6-4-5-7-20(19)15-24)23-14-17-8-10-18(11-9-17)16-27(2,25)26/h4-11H,3,12-16H2,1-2H3,(H,22,23).
What are the key properties of N-ethyl-N'-[[4-(methylsulfonylmethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide?
N-ethyl-N'-[[4-(methylsulfonylmethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide has a molecular weight of 385.53 g/mol, XLogP of 2.76, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N'-[[4-(methylsulfonylmethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide is sourced from PubChem (CID 110947542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).