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

C22H29N3O2S — CID 109479699

IUPACN'-[2-(benzenesulfinyl)ethyl]-N-ethyl-2-(2-methylphenyl)morpholine-4-carboximidamide
SMILESCCN/C(=N\CCS(=O)c1ccccc1)N1CCOC(c2ccccc2C)C1
InChIInChI=1S/C22H29N3O2S/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)
InChIKeyBGBMCNKNHLKQDL-UHFFFAOYSA-N
MW399.56 g/mol
LogP3.14
Rot. Bonds6

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

N'-[2-(benzenesulfinyl)ethyl]-N-ethyl-2-(2-methylphenyl)morpholine-4-carboximidamide (PubChem CID 109479699) has the molecular formula C22H29N3O2S and a molecular weight of 399.56 g/mol. Its IUPAC name is N'-[2-(benzenesulfinyl)ethyl]-N-ethyl-2-(2-methylphenyl)morpholine-4-carboximidamide.

Molecular Properties

Compound NameN'-[2-(benzenesulfinyl)ethyl]-N-ethyl-2-(2-methylphenyl)morpholine-4-carboximidamide
PubChem CID109479699
Molecular FormulaC22H29N3O2S
Molecular Weight399.56 g/mol
Exact Mass399.20
IUPAC NameN'-[2-(benzenesulfinyl)ethyl]-N-ethyl-2-(2-methylphenyl)morpholine-4-carboximidamide
SMILESCCN/C(=N\CCS(=O)c1ccccc1)N1CCOC(c2ccccc2C)C1
InChIInChI=1S/C22H29N3O2S/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)
InChIKeyBGBMCNKNHLKQDL-UHFFFAOYSA-N
XLogP3.14
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.56
LogP ≤ 53.14
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'}

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Related Compounds

N'-[2-(benzenesulfinyl)ethyl]-N-ethyl-2-(2-methylphenyl)morpholine-4-carboximidamide;hydroiodide
CID 109479698
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-(4-acetylpiperazin-1-yl)ethyl]-N-ethyl-2-(2-methylphenyl)morpholine-4-carboximidamide
CID 109481449
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-[2-[[ethylamino-[2-(2-methylphenyl)morpholin-4-yl]methylidene]amino]ethyl]-2-methylpropanamide;hydroiodide
CID 109480489
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-ethyl-N'-(5-methoxypentyl)-2-(2-methylphenyl)morpholine-4-carboximidamide
CID 109479835
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'-[2-(benzenesulfinyl)ethyl]-N-ethyl-2-(2-methylphenyl)morpholine-4-carboximidamide?
The IUPAC name of N'-[2-(benzenesulfinyl)ethyl]-N-ethyl-2-(2-methylphenyl)morpholine-4-carboximidamide (CID 109479699) is N'-[2-(benzenesulfinyl)ethyl]-N-ethyl-2-(2-methylphenyl)morpholine-4-carboximidamide.
What is the SMILES notation for N'-[2-(benzenesulfinyl)ethyl]-N-ethyl-2-(2-methylphenyl)morpholine-4-carboximidamide?
The canonical SMILES for N'-[2-(benzenesulfinyl)ethyl]-N-ethyl-2-(2-methylphenyl)morpholine-4-carboximidamide is CCN/C(=N\CCS(=O)c1ccccc1)N1CCOC(c2ccccc2C)C1.
What is the InChIKey of N'-[2-(benzenesulfinyl)ethyl]-N-ethyl-2-(2-methylphenyl)morpholine-4-carboximidamide?
The InChIKey is BGBMCNKNHLKQDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O2S/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).
What are the key properties of N'-[2-(benzenesulfinyl)ethyl]-N-ethyl-2-(2-methylphenyl)morpholine-4-carboximidamide?
N'-[2-(benzenesulfinyl)ethyl]-N-ethyl-2-(2-methylphenyl)morpholine-4-carboximidamide has a molecular weight of 399.56 g/mol, XLogP of 3.14, 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 is sourced from PubChem (CID 109479699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).