N'-methyl-2-(2-methylphenyl)-N-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]morpholine-4-carboximidamide;hydroiodide

C22H34F3IN4O — CID 109480152

IUPACN'-methyl-2-(2-methylphenyl)-N-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]morpholine-4-carboximidamide;hydroiodide
SMILESC/N=C(\NCCC1CCN(CC(F)(F)F)CC1)N1CCOC(c2ccccc2C)C1.I
InChIInChI=1S/C22H33F3N4O.HI/c1-17-5-3-4-6-19(17)20-15-29(13-14-30-20)21(26-2)27-10-7-18-8-11-28(12-9-18)16-22(23,24)25;/h3-6,18,20H,7-16H2,1-2H3,(H,26,27);1H
InChIKeyQAWKEXLTEMMOIT-UHFFFAOYSA-N
MW554.44 g/mol
LogP4.23
Rot. Bonds5

About N'-methyl-2-(2-methylphenyl)-N-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]morpholine-4-carboximidamide;hydroiodide

N'-methyl-2-(2-methylphenyl)-N-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]morpholine-4-carboximidamide;hydroiodide (PubChem CID 109480152) has the molecular formula C22H34F3IN4O and a molecular weight of 554.44 g/mol. Its IUPAC name is N'-methyl-2-(2-methylphenyl)-N-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]morpholine-4-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN'-methyl-2-(2-methylphenyl)-N-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]morpholine-4-carboximidamide;hydroiodide
PubChem CID109480152
Molecular FormulaC22H34F3IN4O
Molecular Weight554.44 g/mol
Exact Mass554.17
IUPAC NameN'-methyl-2-(2-methylphenyl)-N-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]morpholine-4-carboximidamide;hydroiodide
SMILESC/N=C(\NCCC1CCN(CC(F)(F)F)CC1)N1CCOC(c2ccccc2C)C1.I
InChIInChI=1S/C22H33F3N4O.HI/c1-17-5-3-4-6-19(17)20-15-29(13-14-30-20)21(26-2)27-10-7-18-8-11-28(12-9-18)16-22(23,24)25;/h3-6,18,20H,7-16H2,1-2H3,(H,26,27);1H
InChIKeyQAWKEXLTEMMOIT-UHFFFAOYSA-N
XLogP4.23
TPSA40.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.44
LogP ≤ 54.23
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

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-[4-(4-methylpiperidin-1-yl)butyl]morpholine-4-carboximidamide;hydroiodide
CID 109481456
N'-methyl-2-(2-methylphenyl)-N-prop-2-ynylmorpholine-4-carboximidamide;hydroiodide
CID 109479908
N'-methyl-N-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]-2-(2-methylphenyl)morpholine-4-carboximidamide;hydroiodide
CID 109481283
N'-methyl-2-(2-methylphenyl)-N-[4-(3-methylpiperidin-1-yl)butyl]morpholine-4-carboximidamide;hydroiodide
CID 109480237
N-[2-(2-butoxyethoxy)ethyl]-N'-methyl-2-(2-methylphenyl)morpholine-4-carboximidamide
CID 109480418
N'-methyl-N-[(4-methylmorpholin-2-yl)methyl]-2-(2-methylphenyl)morpholine-4-carboximidamide
CID 109480572
N'-methyl-2-(2-methylphenyl)-N-[(1-methylsulfonylpyrrolidin-3-yl)methyl]morpholine-4-carboximidamide;hydroiodide
CID 109481908
N-[4-(diethylamino)butyl]-N'-methyl-2-(2-methylphenyl)morpholine-4-carboximidamide
CID 109480236
N'-methyl-N-[3-(4-methyl-1,4-diazepan-1-yl)propyl]-2-(2-methylphenyl)morpholine-4-carboximidamide
CID 109480279
N-ethyl-2-(2-methylphenyl)-N'-[2-(1-methylpiperidin-4-yl)ethyl]morpholine-4-carboximidamide;hydroiodide
CID 109479828

Frequently Asked Questions

What is the IUPAC name of N'-methyl-2-(2-methylphenyl)-N-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]morpholine-4-carboximidamide;hydroiodide?
The IUPAC name of N'-methyl-2-(2-methylphenyl)-N-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]morpholine-4-carboximidamide;hydroiodide (CID 109480152) is N'-methyl-2-(2-methylphenyl)-N-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]morpholine-4-carboximidamide;hydroiodide.
What is the SMILES notation for N'-methyl-2-(2-methylphenyl)-N-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]morpholine-4-carboximidamide;hydroiodide?
The canonical SMILES for N'-methyl-2-(2-methylphenyl)-N-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]morpholine-4-carboximidamide;hydroiodide is C/N=C(\NCCC1CCN(CC(F)(F)F)CC1)N1CCOC(c2ccccc2C)C1.I.
What is the InChIKey of N'-methyl-2-(2-methylphenyl)-N-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]morpholine-4-carboximidamide;hydroiodide?
The InChIKey is QAWKEXLTEMMOIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33F3N4O.HI/c1-17-5-3-4-6-19(17)20-15-29(13-14-30-20)21(26-2)27-10-7-18-8-11-28(12-9-18)16-22(23,24)25;/h3-6,18,20H,7-16H2,1-2H3,(H,26,27);1H.
What are the key properties of N'-methyl-2-(2-methylphenyl)-N-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]morpholine-4-carboximidamide;hydroiodide?
N'-methyl-2-(2-methylphenyl)-N-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]morpholine-4-carboximidamide;hydroiodide has a molecular weight of 554.44 g/mol, XLogP of 4.23, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methyl-2-(2-methylphenyl)-N-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]morpholine-4-carboximidamide;hydroiodide is sourced from PubChem (CID 109480152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).