N'-methyl-2-(2-methylphenyl)-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]morpholine-4-carboximidamide;hydroiodide

C22H31IN4O3S — CID 109480215

IUPACN'-methyl-2-(2-methylphenyl)-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]morpholine-4-carboximidamide;hydroiodide
SMILESC/N=C(\NCCNS(=O)(=O)c1ccc(C)cc1)N1CCOC(c2ccccc2C)C1.I
InChIInChI=1S/C22H30N4O3S.HI/c1-17-8-10-19(11-9-17)30(27,28)25-13-12-24-22(23-3)26-14-15-29-21(16-26)20-7-5-4-6-18(20)2;/h4-11,21,25H,12-16H2,1-3H3,(H,23,24);1H
InChIKeyMUNLXRHHPFCBNJ-UHFFFAOYSA-N
MW558.49 g/mol
LogP2.85
Rot. Bonds6

About N'-methyl-2-(2-methylphenyl)-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]morpholine-4-carboximidamide;hydroiodide

N'-methyl-2-(2-methylphenyl)-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]morpholine-4-carboximidamide;hydroiodide (PubChem CID 109480215) has the molecular formula C22H31IN4O3S and a molecular weight of 558.49 g/mol. Its IUPAC name is N'-methyl-2-(2-methylphenyl)-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]morpholine-4-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN'-methyl-2-(2-methylphenyl)-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]morpholine-4-carboximidamide;hydroiodide
PubChem CID109480215
Molecular FormulaC22H31IN4O3S
Molecular Weight558.49 g/mol
Exact Mass558.12
IUPAC NameN'-methyl-2-(2-methylphenyl)-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]morpholine-4-carboximidamide;hydroiodide
SMILESC/N=C(\NCCNS(=O)(=O)c1ccc(C)cc1)N1CCOC(c2ccccc2C)C1.I
InChIInChI=1S/C22H30N4O3S.HI/c1-17-8-10-19(11-9-17)30(27,28)25-13-12-24-22(23-3)26-14-15-29-21(16-26)20-7-5-4-6-18(20)2;/h4-11,21,25H,12-16H2,1-3H3,(H,23,24);1H
InChIKeyMUNLXRHHPFCBNJ-UHFFFAOYSA-N
XLogP2.85
TPSA83.03 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.49
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

N'-methyl-2-(2-methylphenyl)-N-[2-(4-sulfamoylphenyl)ethyl]morpholine-4-carboximidamide
CID 109480303
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-[2-(oxan-2-ylmethylsulfamoyl)ethyl]morpholine-4-carboximidamide;hydroiodide
CID 109479700
N'-methyl-2-(2-methylphenyl)-N-prop-2-ynylmorpholine-4-carboximidamide;hydroiodide
CID 109479908
N'-methyl-2-(2-methylphenyl)-N-[(1-methylsulfonylpyrrolidin-3-yl)methyl]morpholine-4-carboximidamide;hydroiodide
CID 109481908
N-[4-(1,3-dioxoisoindol-2-yl)butyl]-N'-methyl-2-(2-methylphenyl)morpholine-4-carboximidamide
CID 109480747
N'-methyl-2-(2-methylphenyl)-N-(3-pyrazol-1-ylpropyl)morpholine-4-carboximidamide;hydroiodide
CID 109480998
N'-methyl-N-[(4-methylmorpholin-2-yl)methyl]-2-(2-methylphenyl)morpholine-4-carboximidamide
CID 109480572
N-butan-2-yl-3-[[N-methyl-C-[2-(2-methylphenyl)morpholin-4-yl]carbonimidoyl]amino]propanamide;hydroiodide
CID 109479676
N-[4-(diethylamino)butyl]-N'-methyl-2-(2-methylphenyl)morpholine-4-carboximidamide
CID 109480236

Frequently Asked Questions

What is the IUPAC name of N'-methyl-2-(2-methylphenyl)-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]morpholine-4-carboximidamide;hydroiodide?
The IUPAC name of N'-methyl-2-(2-methylphenyl)-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]morpholine-4-carboximidamide;hydroiodide (CID 109480215) is N'-methyl-2-(2-methylphenyl)-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]morpholine-4-carboximidamide;hydroiodide.
What is the SMILES notation for N'-methyl-2-(2-methylphenyl)-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]morpholine-4-carboximidamide;hydroiodide?
The canonical SMILES for N'-methyl-2-(2-methylphenyl)-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]morpholine-4-carboximidamide;hydroiodide is C/N=C(\NCCNS(=O)(=O)c1ccc(C)cc1)N1CCOC(c2ccccc2C)C1.I.
What is the InChIKey of N'-methyl-2-(2-methylphenyl)-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]morpholine-4-carboximidamide;hydroiodide?
The InChIKey is MUNLXRHHPFCBNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O3S.HI/c1-17-8-10-19(11-9-17)30(27,28)25-13-12-24-22(23-3)26-14-15-29-21(16-26)20-7-5-4-6-18(20)2;/h4-11,21,25H,12-16H2,1-3H3,(H,23,24);1H.
What are the key properties of N'-methyl-2-(2-methylphenyl)-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]morpholine-4-carboximidamide;hydroiodide?
N'-methyl-2-(2-methylphenyl)-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]morpholine-4-carboximidamide;hydroiodide has a molecular weight of 558.49 g/mol, XLogP of 2.85, 6 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-methylphenyl)sulfonylamino]ethyl]morpholine-4-carboximidamide;hydroiodide is sourced from PubChem (CID 109480215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).