N'-methyl-2-(2-methylphenyl)-N-[(1-methylsulfonylpyrrolidin-3-yl)methyl]morpholine-4-carboximidamide;hydroiodide

C19H31IN4O3S — CID 109481908

IUPACN'-methyl-2-(2-methylphenyl)-N-[(1-methylsulfonylpyrrolidin-3-yl)methyl]morpholine-4-carboximidamide;hydroiodide
SMILESC/N=C(\NCC1CCN(S(C)(=O)=O)C1)N1CCOC(c2ccccc2C)C1.I
InChIInChI=1S/C19H30N4O3S.HI/c1-15-6-4-5-7-17(15)18-14-22(10-11-26-18)19(20-2)21-12-16-8-9-23(13-16)27(3,24)25;/h4-7,16,18H,8-14H2,1-3H3,(H,20,21);1H
InChIKeyGFLMOIWVDKYBCJ-UHFFFAOYSA-N
MW522.45 g/mol
LogP1.84
Rot. Bonds4

About N'-methyl-2-(2-methylphenyl)-N-[(1-methylsulfonylpyrrolidin-3-yl)methyl]morpholine-4-carboximidamide;hydroiodide

N'-methyl-2-(2-methylphenyl)-N-[(1-methylsulfonylpyrrolidin-3-yl)methyl]morpholine-4-carboximidamide;hydroiodide (PubChem CID 109481908) has the molecular formula C19H31IN4O3S and a molecular weight of 522.45 g/mol. Its IUPAC name is N'-methyl-2-(2-methylphenyl)-N-[(1-methylsulfonylpyrrolidin-3-yl)methyl]morpholine-4-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN'-methyl-2-(2-methylphenyl)-N-[(1-methylsulfonylpyrrolidin-3-yl)methyl]morpholine-4-carboximidamide;hydroiodide
PubChem CID109481908
Molecular FormulaC19H31IN4O3S
Molecular Weight522.45 g/mol
Exact Mass522.12
IUPAC NameN'-methyl-2-(2-methylphenyl)-N-[(1-methylsulfonylpyrrolidin-3-yl)methyl]morpholine-4-carboximidamide;hydroiodide
SMILESC/N=C(\NCC1CCN(S(C)(=O)=O)C1)N1CCOC(c2ccccc2C)C1.I
InChIInChI=1S/C19H30N4O3S.HI/c1-15-6-4-5-7-17(15)18-14-22(10-11-26-18)19(20-2)21-12-16-8-9-23(13-16)27(3,24)25;/h4-7,16,18H,8-14H2,1-3H3,(H,20,21);1H
InChIKeyGFLMOIWVDKYBCJ-UHFFFAOYSA-N
XLogP1.84
TPSA74.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.45
LogP ≤ 51.84
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

N'-methyl-N-[(4-methylmorpholin-2-yl)methyl]-2-(2-methylphenyl)morpholine-4-carboximidamide
CID 109480572
N'-methyl-2-(2-methylphenyl)-N-prop-2-ynylmorpholine-4-carboximidamide;hydroiodide
CID 109479908
N'-methyl-2-(2-methylphenyl)-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]morpholine-4-carboximidamide;hydroiodide
CID 109480215
N'-methyl-N-(3-methylbutyl)-2-(2-methylphenyl)morpholine-4-carboximidamide;hydroiodide
CID 109479895
N'-methyl-2-(2-methylphenyl)-N-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]morpholine-4-carboximidamide;hydroiodide
CID 109480152
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-(3-fluoropropyl)-N'-methyl-2-(2-methylphenyl)morpholine-4-carboximidamide
CID 109481667
N-(2-methoxy-3,3-dimethylbutyl)-N'-methyl-2-(2-methylphenyl)morpholine-4-carboximidamide;hydroiodide
CID 109480491
N'-methyl-2-(2-methylphenyl)-N-[2-(4-sulfamoylphenyl)ethyl]morpholine-4-carboximidamide
CID 109480303
N-[[4-[(dimethylamino)methyl]phenyl]methyl]-N'-methyl-2-(2-methylphenyl)morpholine-4-carboximidamide
CID 109480348
N-ethyl-2-(2-methylphenyl)-N'-[(1-methylpiperidin-4-yl)methyl]morpholine-4-carboximidamide
CID 109481121

Frequently Asked Questions

What is the IUPAC name of N'-methyl-2-(2-methylphenyl)-N-[(1-methylsulfonylpyrrolidin-3-yl)methyl]morpholine-4-carboximidamide;hydroiodide?
The IUPAC name of N'-methyl-2-(2-methylphenyl)-N-[(1-methylsulfonylpyrrolidin-3-yl)methyl]morpholine-4-carboximidamide;hydroiodide (CID 109481908) is N'-methyl-2-(2-methylphenyl)-N-[(1-methylsulfonylpyrrolidin-3-yl)methyl]morpholine-4-carboximidamide;hydroiodide.
What is the SMILES notation for N'-methyl-2-(2-methylphenyl)-N-[(1-methylsulfonylpyrrolidin-3-yl)methyl]morpholine-4-carboximidamide;hydroiodide?
The canonical SMILES for N'-methyl-2-(2-methylphenyl)-N-[(1-methylsulfonylpyrrolidin-3-yl)methyl]morpholine-4-carboximidamide;hydroiodide is C/N=C(\NCC1CCN(S(C)(=O)=O)C1)N1CCOC(c2ccccc2C)C1.I.
What is the InChIKey of N'-methyl-2-(2-methylphenyl)-N-[(1-methylsulfonylpyrrolidin-3-yl)methyl]morpholine-4-carboximidamide;hydroiodide?
The InChIKey is GFLMOIWVDKYBCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N4O3S.HI/c1-15-6-4-5-7-17(15)18-14-22(10-11-26-18)19(20-2)21-12-16-8-9-23(13-16)27(3,24)25;/h4-7,16,18H,8-14H2,1-3H3,(H,20,21);1H.
What are the key properties of N'-methyl-2-(2-methylphenyl)-N-[(1-methylsulfonylpyrrolidin-3-yl)methyl]morpholine-4-carboximidamide;hydroiodide?
N'-methyl-2-(2-methylphenyl)-N-[(1-methylsulfonylpyrrolidin-3-yl)methyl]morpholine-4-carboximidamide;hydroiodide has a molecular weight of 522.45 g/mol, XLogP of 1.84, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methyl-2-(2-methylphenyl)-N-[(1-methylsulfonylpyrrolidin-3-yl)methyl]morpholine-4-carboximidamide;hydroiodide is sourced from PubChem (CID 109481908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).