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

C21H28N4O2S — CID 110947070

IUPACN-ethyl-N'-[[4-(methylsulfamoylmethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide
SMILESCCN/C(=N\Cc1ccc(CS(=O)(=O)NC)cc1)N1CCc2ccccc2C1
InChIInChI=1S/C21H28N4O2S/c1-3-23-21(25-13-12-19-6-4-5-7-20(19)15-25)24-14-17-8-10-18(11-9-17)16-28(26,27)22-2/h4-11,22H,3,12-16H2,1-2H3,(H,23,24)
InChIKeyQTLOKKHGYOZTMJ-UHFFFAOYSA-N
MW400.55 g/mol
LogP2.26
Rot. Bonds6

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

N-ethyl-N'-[[4-(methylsulfamoylmethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide (PubChem CID 110947070) has the molecular formula C21H28N4O2S and a molecular weight of 400.55 g/mol. Its IUPAC name is N-ethyl-N'-[[4-(methylsulfamoylmethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide.

Molecular Properties

Compound NameN-ethyl-N'-[[4-(methylsulfamoylmethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide
PubChem CID110947070
Molecular FormulaC21H28N4O2S
Molecular Weight400.55 g/mol
Exact Mass400.19
IUPAC NameN-ethyl-N'-[[4-(methylsulfamoylmethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide
SMILESCCN/C(=N\Cc1ccc(CS(=O)(=O)NC)cc1)N1CCc2ccccc2C1
InChIInChI=1S/C21H28N4O2S/c1-3-23-21(25-13-12-19-6-4-5-7-20(19)15-25)24-14-17-8-10-18(11-9-17)16-28(26,27)22-2/h4-11,22H,3,12-16H2,1-2H3,(H,23,24)
InChIKeyQTLOKKHGYOZTMJ-UHFFFAOYSA-N
XLogP2.26
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.55
LogP ≤ 52.26
H-Bond Donors ≤ 52
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-(methylsulfonylmethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 110947542
4-benzylidene-N-ethyl-N'-[[4-(methylsulfamoylmethyl)phenyl]methyl]piperidine-1-carboximidamide
CID 109414361
N-ethyl-3,5-dimethyl-N'-[[4-(methylsulfamoylmethyl)phenyl]methyl]piperidine-1-carboximidamide;hydroiodide
CID 111154170
N-ethyl-N'-[[4-(methylsulfamoylmethyl)phenyl]methyl]-3-pentan-3-ylpyrrolidine-1-carboximidamide
CID 111744015
N-ethyl-N'-[(3,4,5-trimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 110947054
N-ethyl-N'-[3-(ethylsulfonylamino)propyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide
CID 110946983
N-[5-[[[3,4-dihydro-1H-isoquinolin-2-yl(ethylamino)methylidene]amino]methyl]-2-methoxyphenyl]acetamide
CID 110947140
3-[[3,4-dihydro-1H-isoquinolin-2-yl(ethylamino)methylidene]amino]-N-propylpropanamide
CID 110947716
N'-[2-(4-acetylpiperazin-1-yl)ethyl]-N-ethyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 110946548
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

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N'-[[4-(methylsulfamoylmethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide?
The IUPAC name of N-ethyl-N'-[[4-(methylsulfamoylmethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide (CID 110947070) is N-ethyl-N'-[[4-(methylsulfamoylmethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide.
What is the SMILES notation for N-ethyl-N'-[[4-(methylsulfamoylmethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide?
The canonical SMILES for N-ethyl-N'-[[4-(methylsulfamoylmethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide is CCN/C(=N\Cc1ccc(CS(=O)(=O)NC)cc1)N1CCc2ccccc2C1.
What is the InChIKey of N-ethyl-N'-[[4-(methylsulfamoylmethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide?
The InChIKey is QTLOKKHGYOZTMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O2S/c1-3-23-21(25-13-12-19-6-4-5-7-20(19)15-25)24-14-17-8-10-18(11-9-17)16-28(26,27)22-2/h4-11,22H,3,12-16H2,1-2H3,(H,23,24).
What are the key properties of N-ethyl-N'-[[4-(methylsulfamoylmethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide?
N-ethyl-N'-[[4-(methylsulfamoylmethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide has a molecular weight of 400.55 g/mol, XLogP of 2.26, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N'-[[4-(methylsulfamoylmethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide is sourced from PubChem (CID 110947070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).