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

C21H27IN4O3 — CID 109480055

IUPACN-ethyl-2-(2-methylphenyl)-N'-[(2-nitrophenyl)methyl]morpholine-4-carboximidamide;hydroiodide
SMILESCCN/C(=N\Cc1ccccc1[N+](=O)[O-])N1CCOC(c2ccccc2C)C1.I
InChIInChI=1S/C21H26N4O3.HI/c1-3-22-21(23-14-17-9-5-7-11-19(17)25(26)27)24-12-13-28-20(15-24)18-10-6-4-8-16(18)2;/h4-11,20H,3,12-15H2,1-2H3,(H,22,23);1H
InChIKeyFEZCOAIGEWFOSG-UHFFFAOYSA-N
MW510.38 g/mol
LogP4.06
Rot. Bonds5

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

N-ethyl-2-(2-methylphenyl)-N'-[(2-nitrophenyl)methyl]morpholine-4-carboximidamide;hydroiodide (PubChem CID 109480055) has the molecular formula C21H27IN4O3 and a molecular weight of 510.38 g/mol. Its IUPAC name is N-ethyl-2-(2-methylphenyl)-N'-[(2-nitrophenyl)methyl]morpholine-4-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-ethyl-2-(2-methylphenyl)-N'-[(2-nitrophenyl)methyl]morpholine-4-carboximidamide;hydroiodide
PubChem CID109480055
Molecular FormulaC21H27IN4O3
Molecular Weight510.38 g/mol
Exact Mass510.11
IUPAC NameN-ethyl-2-(2-methylphenyl)-N'-[(2-nitrophenyl)methyl]morpholine-4-carboximidamide;hydroiodide
SMILESCCN/C(=N\Cc1ccccc1[N+](=O)[O-])N1CCOC(c2ccccc2C)C1.I
InChIInChI=1S/C21H26N4O3.HI/c1-3-22-21(23-14-17-9-5-7-11-19(17)25(26)27)24-12-13-28-20(15-24)18-10-6-4-8-16(18)2;/h4-11,20H,3,12-15H2,1-2H3,(H,22,23);1H
InChIKeyFEZCOAIGEWFOSG-UHFFFAOYSA-N
XLogP4.06
TPSA80.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.38
LogP ≤ 54.06
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'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N'-methyl-2-(2-methylphenyl)-N-[(2-nitrophenyl)methyl]morpholine-4-carboximidamide
CID 109481193
N-ethyl-2-(2-methylphenyl)-N'-(thiophen-2-ylmethyl)morpholine-4-carboximidamide;hydroiodide
CID 109480595
N-[2-[[ethylamino-[2-(2-methylphenyl)morpholin-4-yl]methylidene]amino]ethyl]-2-methylpropanamide;hydroiodide
CID 109480489
N-ethyl-N'-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2-(2-methylphenyl)morpholine-4-carboximidamide;hydroiodide
CID 109479662
N'-[[4-(dimethylsulfamoyl)phenyl]methyl]-N-ethyl-2-(2-methylphenyl)morpholine-4-carboximidamide;hydroiodide
CID 109479442
4-[[[ethylamino-[2-(2-methylphenyl)morpholin-4-yl]methylidene]amino]methyl]benzamide
CID 109480328
N-ethyl-3-morpholin-4-yl-N'-[(2-nitrophenyl)methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111726810
N-ethyl-N'-[(3-ethyl-1,2-oxazol-5-yl)methyl]-2-(2-methylphenyl)morpholine-4-carboximidamide
CID 109480432
N'-[[4-(dimethylsulfamoyl)phenyl]methyl]-N-ethyl-2-(2-methylphenyl)morpholine-4-carboximidamide
CID 109479443
N'-[(4-cyano-2-fluorophenyl)methyl]-N-ethyl-2-(2-methylphenyl)morpholine-4-carboximidamide;hydroiodide
CID 109480724
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

Frequently Asked Questions

What is the IUPAC name of N-ethyl-2-(2-methylphenyl)-N'-[(2-nitrophenyl)methyl]morpholine-4-carboximidamide;hydroiodide?
The IUPAC name of N-ethyl-2-(2-methylphenyl)-N'-[(2-nitrophenyl)methyl]morpholine-4-carboximidamide;hydroiodide (CID 109480055) is N-ethyl-2-(2-methylphenyl)-N'-[(2-nitrophenyl)methyl]morpholine-4-carboximidamide;hydroiodide.
What is the SMILES notation for N-ethyl-2-(2-methylphenyl)-N'-[(2-nitrophenyl)methyl]morpholine-4-carboximidamide;hydroiodide?
The canonical SMILES for N-ethyl-2-(2-methylphenyl)-N'-[(2-nitrophenyl)methyl]morpholine-4-carboximidamide;hydroiodide is CCN/C(=N\Cc1ccccc1[N+](=O)[O-])N1CCOC(c2ccccc2C)C1.I.
What is the InChIKey of N-ethyl-2-(2-methylphenyl)-N'-[(2-nitrophenyl)methyl]morpholine-4-carboximidamide;hydroiodide?
The InChIKey is FEZCOAIGEWFOSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O3.HI/c1-3-22-21(23-14-17-9-5-7-11-19(17)25(26)27)24-12-13-28-20(15-24)18-10-6-4-8-16(18)2;/h4-11,20H,3,12-15H2,1-2H3,(H,22,23);1H.
What are the key properties of N-ethyl-2-(2-methylphenyl)-N'-[(2-nitrophenyl)methyl]morpholine-4-carboximidamide;hydroiodide?
N-ethyl-2-(2-methylphenyl)-N'-[(2-nitrophenyl)methyl]morpholine-4-carboximidamide;hydroiodide has a molecular weight of 510.38 g/mol, XLogP of 4.06, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-2-(2-methylphenyl)-N'-[(2-nitrophenyl)methyl]morpholine-4-carboximidamide;hydroiodide is sourced from PubChem (CID 109480055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).