N-ethyl-2-(2-methylphenyl)-N'-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]morpholine-4-carboximidamide;hydroiodide

C22H29IN6O — CID 109481388

IUPACN-ethyl-2-(2-methylphenyl)-N'-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]morpholine-4-carboximidamide;hydroiodide
SMILESCCN/C(=N\CCc1nnc2ccccn12)N1CCOC(c2ccccc2C)C1.I
InChIInChI=1S/C22H28N6O.HI/c1-3-23-22(24-12-11-21-26-25-20-10-6-7-13-28(20)21)27-14-15-29-19(16-27)18-9-5-4-8-17(18)2;/h4-10,13,19H,3,11-12,14-16H2,1-2H3,(H,23,24);1H
InChIKeyBMHKTDMJAYLEFW-UHFFFAOYSA-N
MW520.42 g/mol
LogP3.24
Rot. Bonds5

About N-ethyl-2-(2-methylphenyl)-N'-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]morpholine-4-carboximidamide;hydroiodide

N-ethyl-2-(2-methylphenyl)-N'-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]morpholine-4-carboximidamide;hydroiodide (PubChem CID 109481388) has the molecular formula C22H29IN6O and a molecular weight of 520.42 g/mol. Its IUPAC name is N-ethyl-2-(2-methylphenyl)-N'-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]morpholine-4-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-ethyl-2-(2-methylphenyl)-N'-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]morpholine-4-carboximidamide;hydroiodide
PubChem CID109481388
Molecular FormulaC22H29IN6O
Molecular Weight520.42 g/mol
Exact Mass520.14
IUPAC NameN-ethyl-2-(2-methylphenyl)-N'-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]morpholine-4-carboximidamide;hydroiodide
SMILESCCN/C(=N\CCc1nnc2ccccn12)N1CCOC(c2ccccc2C)C1.I
InChIInChI=1S/C22H28N6O.HI/c1-3-23-22(24-12-11-21-26-25-20-10-6-7-13-28(20)21)27-14-15-29-19(16-27)18-9-5-4-8-17(18)2;/h4-10,13,19H,3,11-12,14-16H2,1-2H3,(H,23,24);1H
InChIKeyBMHKTDMJAYLEFW-UHFFFAOYSA-N
XLogP3.24
TPSA67.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.42
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-2-(2-methylphenyl)-N-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]morpholine-4-carboximidamide
CID 109480086
N'-methyl-2-(2-methylphenyl)-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)morpholine-4-carboximidamide
CID 109480955
N-ethyl-2-(2-methylphenyl)-N'-(2-pyridin-2-ylethyl)morpholine-4-carboximidamide
CID 109479902
N-ethyl-2-(2-methylphenyl)-N'-[2-(6-methyl-3-pyridinyl)ethyl]morpholine-4-carboximidamide;hydroiodide
CID 109480481
N-ethyl-2-(2-methylphenyl)-N'-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]morpholine-4-carboximidamide;hydroiodide
CID 109480990
N'-(2-ethoxyethyl)-N-ethyl-2-(2-methylphenyl)morpholine-4-carboximidamide;hydroiodide
CID 109479664
N-ethyl-N'-[2-(3-hydroxyphenyl)ethyl]-2-(2-methylphenyl)morpholine-4-carboximidamide;hydroiodide
CID 109479510
N-ethyl-N'-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-2-(2-methylphenyl)morpholine-4-carboximidamide
CID 109481754
N'-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-N-ethyl-2-(2-methylphenyl)morpholine-4-carboximidamide;hydroiodide
CID 109480509
N-[4-[2-[[ethylamino-[2-(2-methylphenyl)morpholin-4-yl]methylidene]amino]ethyl]phenyl]acetamide;hydroiodide
CID 109481476
N-ethyl-3-pentan-3-yl-N'-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]pyrrolidine-1-carboximidamide
CID 111743719
N-ethyl-N'-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-2-(2-methylphenyl)morpholine-4-carboximidamide;hydroiodide
CID 109479680

Frequently Asked Questions

What is the IUPAC name of N-ethyl-2-(2-methylphenyl)-N'-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]morpholine-4-carboximidamide;hydroiodide?
The IUPAC name of N-ethyl-2-(2-methylphenyl)-N'-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]morpholine-4-carboximidamide;hydroiodide (CID 109481388) is N-ethyl-2-(2-methylphenyl)-N'-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]morpholine-4-carboximidamide;hydroiodide.
What is the SMILES notation for N-ethyl-2-(2-methylphenyl)-N'-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]morpholine-4-carboximidamide;hydroiodide?
The canonical SMILES for N-ethyl-2-(2-methylphenyl)-N'-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]morpholine-4-carboximidamide;hydroiodide is CCN/C(=N\CCc1nnc2ccccn12)N1CCOC(c2ccccc2C)C1.I.
What is the InChIKey of N-ethyl-2-(2-methylphenyl)-N'-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]morpholine-4-carboximidamide;hydroiodide?
The InChIKey is BMHKTDMJAYLEFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N6O.HI/c1-3-23-22(24-12-11-21-26-25-20-10-6-7-13-28(20)21)27-14-15-29-19(16-27)18-9-5-4-8-17(18)2;/h4-10,13,19H,3,11-12,14-16H2,1-2H3,(H,23,24);1H.
What are the key properties of N-ethyl-2-(2-methylphenyl)-N'-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]morpholine-4-carboximidamide;hydroiodide?
N-ethyl-2-(2-methylphenyl)-N'-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]morpholine-4-carboximidamide;hydroiodide has a molecular weight of 520.42 g/mol, XLogP of 3.24, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-2-(2-methylphenyl)-N'-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]morpholine-4-carboximidamide;hydroiodide is sourced from PubChem (CID 109481388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).