N'-methyl-2-(2-methylphenyl)-N-[2-(4-sulfamoylphenyl)ethyl]morpholine-4-carboximidamide

C21H28N4O3S — CID 109480303

IUPACN'-methyl-2-(2-methylphenyl)-N-[2-(4-sulfamoylphenyl)ethyl]morpholine-4-carboximidamide
SMILESC/N=C(\NCCc1ccc(S(N)(=O)=O)cc1)N1CCOC(c2ccccc2C)C1
InChIInChI=1S/C21H28N4O3S/c1-16-5-3-4-6-19(16)20-15-25(13-14-28-20)21(23-2)24-12-11-17-7-9-18(10-8-17)29(22,26)27/h3-10,20H,11-15H2,1-2H3,(H,23,24)(H2,22,26,27)
InChIKeyIXIYAIGMFWSCFY-UHFFFAOYSA-N
MW416.55 g/mol
LogP1.83
Rot. Bonds5

About N'-methyl-2-(2-methylphenyl)-N-[2-(4-sulfamoylphenyl)ethyl]morpholine-4-carboximidamide

N'-methyl-2-(2-methylphenyl)-N-[2-(4-sulfamoylphenyl)ethyl]morpholine-4-carboximidamide (PubChem CID 109480303) has the molecular formula C21H28N4O3S and a molecular weight of 416.55 g/mol. Its IUPAC name is N'-methyl-2-(2-methylphenyl)-N-[2-(4-sulfamoylphenyl)ethyl]morpholine-4-carboximidamide.

Molecular Properties

Compound NameN'-methyl-2-(2-methylphenyl)-N-[2-(4-sulfamoylphenyl)ethyl]morpholine-4-carboximidamide
PubChem CID109480303
Molecular FormulaC21H28N4O3S
Molecular Weight416.55 g/mol
Exact Mass416.19
IUPAC NameN'-methyl-2-(2-methylphenyl)-N-[2-(4-sulfamoylphenyl)ethyl]morpholine-4-carboximidamide
SMILESC/N=C(\NCCc1ccc(S(N)(=O)=O)cc1)N1CCOC(c2ccccc2C)C1
InChIInChI=1S/C21H28N4O3S/c1-16-5-3-4-6-19(16)20-15-25(13-14-28-20)21(23-2)24-12-11-17-7-9-18(10-8-17)29(22,26)27/h3-10,20H,11-15H2,1-2H3,(H,23,24)(H2,22,26,27)
InChIKeyIXIYAIGMFWSCFY-UHFFFAOYSA-N
XLogP1.83
TPSA97.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.55
LogP ≤ 51.83
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'-methyl-2-(2-methylphenyl)-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]morpholine-4-carboximidamide;hydroiodide
CID 109480215
N-[2-(3-methoxyphenyl)ethyl]-N'-methyl-2-(2-methylphenyl)morpholine-4-carboximidamide
CID 109481843
N'-methyl-N-(3-methylbutyl)-2-(2-methylphenyl)morpholine-4-carboximidamide;hydroiodide
CID 109479895
N-(3-fluoropropyl)-N'-methyl-2-(2-methylphenyl)morpholine-4-carboximidamide
CID 109481667
N'-methyl-2-(2-methylphenyl)-N-[2-(2-methylsulfonylethoxy)ethyl]morpholine-4-carboximidamide
CID 109481332
N'-methyl-2-(2-methylphenyl)-N-prop-2-ynylmorpholine-4-carboximidamide;hydroiodide
CID 109479908
N-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-N'-methyl-2-(2-methylphenyl)morpholine-4-carboximidamide
CID 109480193
N-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-N'-methyl-2-(2-methylphenyl)morpholine-4-carboximidamide
CID 109481603
N-[4-(diethylamino)butyl]-N'-methyl-2-(2-methylphenyl)morpholine-4-carboximidamide
CID 109480236
N-[[4-[(dimethylamino)methyl]phenyl]methyl]-N'-methyl-2-(2-methylphenyl)morpholine-4-carboximidamide
CID 109480348
N-[2-(1-benzylimidazol-2-yl)ethyl]-N'-methyl-2-(2-methylphenyl)morpholine-4-carboximidamide;hydroiodide
CID 109481307
N'-methyl-2-(2-methylphenyl)-N-(3-pyrazol-1-ylpropyl)morpholine-4-carboximidamide;hydroiodide
CID 109480998

Frequently Asked Questions

What is the IUPAC name of N'-methyl-2-(2-methylphenyl)-N-[2-(4-sulfamoylphenyl)ethyl]morpholine-4-carboximidamide?
The IUPAC name of N'-methyl-2-(2-methylphenyl)-N-[2-(4-sulfamoylphenyl)ethyl]morpholine-4-carboximidamide (CID 109480303) is N'-methyl-2-(2-methylphenyl)-N-[2-(4-sulfamoylphenyl)ethyl]morpholine-4-carboximidamide.
What is the SMILES notation for N'-methyl-2-(2-methylphenyl)-N-[2-(4-sulfamoylphenyl)ethyl]morpholine-4-carboximidamide?
The canonical SMILES for N'-methyl-2-(2-methylphenyl)-N-[2-(4-sulfamoylphenyl)ethyl]morpholine-4-carboximidamide is C/N=C(\NCCc1ccc(S(N)(=O)=O)cc1)N1CCOC(c2ccccc2C)C1.
What is the InChIKey of N'-methyl-2-(2-methylphenyl)-N-[2-(4-sulfamoylphenyl)ethyl]morpholine-4-carboximidamide?
The InChIKey is IXIYAIGMFWSCFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O3S/c1-16-5-3-4-6-19(16)20-15-25(13-14-28-20)21(23-2)24-12-11-17-7-9-18(10-8-17)29(22,26)27/h3-10,20H,11-15H2,1-2H3,(H,23,24)(H2,22,26,27).
What are the key properties of N'-methyl-2-(2-methylphenyl)-N-[2-(4-sulfamoylphenyl)ethyl]morpholine-4-carboximidamide?
N'-methyl-2-(2-methylphenyl)-N-[2-(4-sulfamoylphenyl)ethyl]morpholine-4-carboximidamide has a molecular weight of 416.55 g/mol, XLogP of 1.83, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methyl-2-(2-methylphenyl)-N-[2-(4-sulfamoylphenyl)ethyl]morpholine-4-carboximidamide is sourced from PubChem (CID 109480303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).