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

C22H30IN3O2S — CID 109479698

IUPACN'-[2-(benzenesulfinyl)ethyl]-N-ethyl-2-(2-methylphenyl)morpholine-4-carboximidamide;hydroiodide
SMILESCCN/C(=N\CCS(=O)c1ccccc1)N1CCOC(c2ccccc2C)C1.I
InChIInChI=1S/C22H29N3O2S.HI/c1-3-23-22(24-13-16-28(26)19-10-5-4-6-11-19)25-14-15-27-21(17-25)20-12-8-7-9-18(20)2;/h4-12,21H,3,13-17H2,1-2H3,(H,23,24);1H
InChIKeyHUNBMKJUXLKOCY-UHFFFAOYSA-N
MW527.47 g/mol
LogP3.76
Rot. Bonds6

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

N'-[2-(benzenesulfinyl)ethyl]-N-ethyl-2-(2-methylphenyl)morpholine-4-carboximidamide;hydroiodide (PubChem CID 109479698) has the molecular formula C22H30IN3O2S and a molecular weight of 527.47 g/mol. Its IUPAC name is N'-[2-(benzenesulfinyl)ethyl]-N-ethyl-2-(2-methylphenyl)morpholine-4-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN'-[2-(benzenesulfinyl)ethyl]-N-ethyl-2-(2-methylphenyl)morpholine-4-carboximidamide;hydroiodide
PubChem CID109479698
Molecular FormulaC22H30IN3O2S
Molecular Weight527.47 g/mol
Exact Mass527.11
IUPAC NameN'-[2-(benzenesulfinyl)ethyl]-N-ethyl-2-(2-methylphenyl)morpholine-4-carboximidamide;hydroiodide
SMILESCCN/C(=N\CCS(=O)c1ccccc1)N1CCOC(c2ccccc2C)C1.I
InChIInChI=1S/C22H29N3O2S.HI/c1-3-23-22(24-13-16-28(26)19-10-5-4-6-11-19)25-14-15-27-21(17-25)20-12-8-7-9-18(20)2;/h4-12,21H,3,13-17H2,1-2H3,(H,23,24);1H
InChIKeyHUNBMKJUXLKOCY-UHFFFAOYSA-N
XLogP3.76
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.47
LogP ≤ 53.76
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'-[2-(benzenesulfinyl)ethyl]-N-ethyl-2-(2-methylphenyl)morpholine-4-carboximidamide
CID 109479699
N-ethyl-2-(2-methylphenyl)-N'-(thiophen-2-ylmethyl)morpholine-4-carboximidamide;hydroiodide
CID 109480595
N'-(2-ethoxyethyl)-N-ethyl-2-(2-methylphenyl)morpholine-4-carboximidamide;hydroiodide
CID 109479664
N-benzyl-3-[[ethylamino-[2-(2-methylphenyl)morpholin-4-yl]methylidene]amino]propanamide
CID 109479523
N'-[2-(benzenesulfonyl)ethyl]-N-ethyl-2-(2-methylphenyl)morpholine-4-carboximidamide
CID 109480604
N-[2-[[ethylamino-[2-(2-methylphenyl)morpholin-4-yl]methylidene]amino]ethyl]-2-methylpropanamide;hydroiodide
CID 109480489
N'-[2-(4-acetylpiperazin-1-yl)ethyl]-N-ethyl-2-(2-methylphenyl)morpholine-4-carboximidamide
CID 109481449
N-ethyl-2-(2-methylphenyl)-N'-[2-(1-methylpiperidin-4-yl)ethyl]morpholine-4-carboximidamide;hydroiodide
CID 109479828
3-[[ethylamino-[2-(2-methylphenyl)morpholin-4-yl]methylidene]amino]-N-propan-2-ylpropanamide
CID 109481577
N-ethyl-N'-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]-2-(2-methylphenyl)morpholine-4-carboximidamide
CID 109480370
N-ethyl-N'-[3-(ethylsulfonylamino)propyl]-2-(2-methylphenyl)morpholine-4-carboximidamide
CID 109481495
N-[4-[2-[[ethylamino-[2-(2-methylphenyl)morpholin-4-yl]methylidene]amino]ethyl]phenyl]acetamide;hydroiodide
CID 109481476

Frequently Asked Questions

What is the IUPAC name of N'-[2-(benzenesulfinyl)ethyl]-N-ethyl-2-(2-methylphenyl)morpholine-4-carboximidamide;hydroiodide?
The IUPAC name of N'-[2-(benzenesulfinyl)ethyl]-N-ethyl-2-(2-methylphenyl)morpholine-4-carboximidamide;hydroiodide (CID 109479698) is N'-[2-(benzenesulfinyl)ethyl]-N-ethyl-2-(2-methylphenyl)morpholine-4-carboximidamide;hydroiodide.
What is the SMILES notation for N'-[2-(benzenesulfinyl)ethyl]-N-ethyl-2-(2-methylphenyl)morpholine-4-carboximidamide;hydroiodide?
The canonical SMILES for N'-[2-(benzenesulfinyl)ethyl]-N-ethyl-2-(2-methylphenyl)morpholine-4-carboximidamide;hydroiodide is CCN/C(=N\CCS(=O)c1ccccc1)N1CCOC(c2ccccc2C)C1.I.
What is the InChIKey of N'-[2-(benzenesulfinyl)ethyl]-N-ethyl-2-(2-methylphenyl)morpholine-4-carboximidamide;hydroiodide?
The InChIKey is HUNBMKJUXLKOCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O2S.HI/c1-3-23-22(24-13-16-28(26)19-10-5-4-6-11-19)25-14-15-27-21(17-25)20-12-8-7-9-18(20)2;/h4-12,21H,3,13-17H2,1-2H3,(H,23,24);1H.
What are the key properties of N'-[2-(benzenesulfinyl)ethyl]-N-ethyl-2-(2-methylphenyl)morpholine-4-carboximidamide;hydroiodide?
N'-[2-(benzenesulfinyl)ethyl]-N-ethyl-2-(2-methylphenyl)morpholine-4-carboximidamide;hydroiodide has a molecular weight of 527.47 g/mol, XLogP of 3.76, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(benzenesulfinyl)ethyl]-N-ethyl-2-(2-methylphenyl)morpholine-4-carboximidamide;hydroiodide is sourced from PubChem (CID 109479698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).