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

C22H26FIN4O — CID 109480724

IUPACN'-[(4-cyano-2-fluorophenyl)methyl]-N-ethyl-2-(2-methylphenyl)morpholine-4-carboximidamide;hydroiodide
SMILESCCN/C(=N\Cc1ccc(C#N)cc1F)N1CCOC(c2ccccc2C)C1.I
InChIInChI=1S/C22H25FN4O.HI/c1-3-25-22(26-14-18-9-8-17(13-24)12-20(18)23)27-10-11-28-21(15-27)19-7-5-4-6-16(19)2;/h4-9,12,21H,3,10-11,14-15H2,1-2H3,(H,25,26);1H
InChIKeyGBKRDXABONWILW-UHFFFAOYSA-N
MW508.38 g/mol
LogP4.16
Rot. Bonds4

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

N'-[(4-cyano-2-fluorophenyl)methyl]-N-ethyl-2-(2-methylphenyl)morpholine-4-carboximidamide;hydroiodide (PubChem CID 109480724) has the molecular formula C22H26FIN4O and a molecular weight of 508.38 g/mol. Its IUPAC name is N'-[(4-cyano-2-fluorophenyl)methyl]-N-ethyl-2-(2-methylphenyl)morpholine-4-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN'-[(4-cyano-2-fluorophenyl)methyl]-N-ethyl-2-(2-methylphenyl)morpholine-4-carboximidamide;hydroiodide
PubChem CID109480724
Molecular FormulaC22H26FIN4O
Molecular Weight508.38 g/mol
Exact Mass508.11
IUPAC NameN'-[(4-cyano-2-fluorophenyl)methyl]-N-ethyl-2-(2-methylphenyl)morpholine-4-carboximidamide;hydroiodide
SMILESCCN/C(=N\Cc1ccc(C#N)cc1F)N1CCOC(c2ccccc2C)C1.I
InChIInChI=1S/C22H25FN4O.HI/c1-3-25-22(26-14-18-9-8-17(13-24)12-20(18)23)27-10-11-28-21(15-27)19-7-5-4-6-16(19)2;/h4-9,12,21H,3,10-11,14-15H2,1-2H3,(H,25,26);1H
InChIKeyGBKRDXABONWILW-UHFFFAOYSA-N
XLogP4.16
TPSA60.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.38
LogP ≤ 54.16
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'-[(4-cyano-2-fluorophenyl)methyl]-N-ethyl-2-(2-methylphenyl)morpholine-4-carboximidamide
CID 109480725
N-ethyl-N'-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2-(2-methylphenyl)morpholine-4-carboximidamide;hydroiodide
CID 109479662
N-ethyl-2-(2-methylphenyl)-N'-(thiophen-2-ylmethyl)morpholine-4-carboximidamide;hydroiodide
CID 109480595
N-ethyl-2-(2-methylphenyl)-N'-[(2-nitrophenyl)methyl]morpholine-4-carboximidamide;hydroiodide
CID 109480055
N-ethyl-N'-(3-hydroxy-2,2-dimethylpropyl)-2-(2-methylphenyl)morpholine-4-carboximidamide;hydroiodide
CID 109480503
N'-[[2-(dimethylamino)-4-pyridinyl]methyl]-N-ethyl-2-(2-methylphenyl)morpholine-4-carboximidamide;hydroiodide
CID 109479444
N-ethyl-N'-[(3-ethyl-1,2-oxazol-5-yl)methyl]-2-(2-methylphenyl)morpholine-4-carboximidamide
CID 109480432
N-ethyl-N'-[2-(3-hydroxyphenyl)ethyl]-2-(2-methylphenyl)morpholine-4-carboximidamide;hydroiodide
CID 109479510
4-[[[ethylamino-[2-(2-methylphenyl)morpholin-4-yl]methylidene]amino]methyl]-N-methylbenzamide
CID 109480196
N-ethyl-2-(2-methylphenyl)-N'-[(5-methyl-1,3-thiazol-2-yl)methyl]morpholine-4-carboximidamide;hydroiodide
CID 109480415
N'-(2-ethoxyethyl)-N-ethyl-2-(2-methylphenyl)morpholine-4-carboximidamide;hydroiodide
CID 109479664
2-[[ethylamino-[2-(2-methylphenyl)morpholin-4-yl]methylidene]amino]-N,N-dimethylacetamide
CID 109480637

Frequently Asked Questions

What is the IUPAC name of N'-[(4-cyano-2-fluorophenyl)methyl]-N-ethyl-2-(2-methylphenyl)morpholine-4-carboximidamide;hydroiodide?
The IUPAC name of N'-[(4-cyano-2-fluorophenyl)methyl]-N-ethyl-2-(2-methylphenyl)morpholine-4-carboximidamide;hydroiodide (CID 109480724) is N'-[(4-cyano-2-fluorophenyl)methyl]-N-ethyl-2-(2-methylphenyl)morpholine-4-carboximidamide;hydroiodide.
What is the SMILES notation for N'-[(4-cyano-2-fluorophenyl)methyl]-N-ethyl-2-(2-methylphenyl)morpholine-4-carboximidamide;hydroiodide?
The canonical SMILES for N'-[(4-cyano-2-fluorophenyl)methyl]-N-ethyl-2-(2-methylphenyl)morpholine-4-carboximidamide;hydroiodide is CCN/C(=N\Cc1ccc(C#N)cc1F)N1CCOC(c2ccccc2C)C1.I.
What is the InChIKey of N'-[(4-cyano-2-fluorophenyl)methyl]-N-ethyl-2-(2-methylphenyl)morpholine-4-carboximidamide;hydroiodide?
The InChIKey is GBKRDXABONWILW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN4O.HI/c1-3-25-22(26-14-18-9-8-17(13-24)12-20(18)23)27-10-11-28-21(15-27)19-7-5-4-6-16(19)2;/h4-9,12,21H,3,10-11,14-15H2,1-2H3,(H,25,26);1H.
What are the key properties of N'-[(4-cyano-2-fluorophenyl)methyl]-N-ethyl-2-(2-methylphenyl)morpholine-4-carboximidamide;hydroiodide?
N'-[(4-cyano-2-fluorophenyl)methyl]-N-ethyl-2-(2-methylphenyl)morpholine-4-carboximidamide;hydroiodide has a molecular weight of 508.38 g/mol, XLogP of 4.16, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(4-cyano-2-fluorophenyl)methyl]-N-ethyl-2-(2-methylphenyl)morpholine-4-carboximidamide;hydroiodide is sourced from PubChem (CID 109480724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).