N'-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-N-ethyl-2,2-dimethylthiomorpholine-4-carboximidamide

C20H34N4OS — CID 109489523

IUPACN'-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-N-ethyl-2,2-dimethylthiomorpholine-4-carboximidamide
SMILESCCN/C(=N\Cc1cccc(OCCN(C)C)c1)N1CCSC(C)(C)C1
InChIInChI=1S/C20H34N4OS/c1-6-21-19(24-11-13-26-20(2,3)16-24)22-15-17-8-7-9-18(14-17)25-12-10-23(4)5/h7-9,14H,6,10-13,15-16H2,1-5H3,(H,21,22)
InChIKeyKEERCJDEETXLDX-UHFFFAOYSA-N
MW378.59 g/mol
LogP2.92
Rot. Bonds7

About N'-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-N-ethyl-2,2-dimethylthiomorpholine-4-carboximidamide

N'-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-N-ethyl-2,2-dimethylthiomorpholine-4-carboximidamide (PubChem CID 109489523) has the molecular formula C20H34N4OS and a molecular weight of 378.59 g/mol. Its IUPAC name is N'-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-N-ethyl-2,2-dimethylthiomorpholine-4-carboximidamide.

Molecular Properties

Compound NameN'-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-N-ethyl-2,2-dimethylthiomorpholine-4-carboximidamide
PubChem CID109489523
Molecular FormulaC20H34N4OS
Molecular Weight378.59 g/mol
Exact Mass378.25
IUPAC NameN'-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-N-ethyl-2,2-dimethylthiomorpholine-4-carboximidamide
SMILESCCN/C(=N\Cc1cccc(OCCN(C)C)c1)N1CCSC(C)(C)C1
InChIInChI=1S/C20H34N4OS/c1-6-21-19(24-11-13-26-20(2,3)16-24)22-15-17-8-7-9-18(14-17)25-12-10-23(4)5/h7-9,14H,6,10-13,15-16H2,1-5H3,(H,21,22)
InChIKeyKEERCJDEETXLDX-UHFFFAOYSA-N
XLogP2.92
TPSA40.10 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.59
LogP ≤ 52.92
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'}

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Related Compounds

N-ethyl-N'-[(4-methoxyphenyl)methyl]-2,2-dimethylthiomorpholine-4-carboximidamide;hydroiodide
CID 109489284
N'-[[2-[(dimethylamino)methyl]phenyl]methyl]-N-ethyl-2,2-dimethylthiomorpholine-4-carboximidamide
CID 109487535
N-[3-[[[(2,2-dimethylthiomorpholin-4-yl)-(ethylamino)methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide
CID 109488752
N-ethyl-N'-[[4-fluoro-3-(hydroxymethyl)phenyl]methyl]-2,2-dimethylthiomorpholine-4-carboximidamide
CID 109490077
N',2,2-trimethyl-N-[[3-[2-[methyl(oxan-4-yl)amino]ethoxy]phenyl]methyl]thiomorpholine-4-carboximidamide;hydroiodide
CID 109489346
N-[2-(3-ethoxyphenyl)ethyl]-N',2,2-trimethylthiomorpholine-4-carboximidamide;hydroiodide
CID 109487724
N'-[(4-cyanophenyl)methyl]-N-ethyl-2,2-dimethylthiomorpholine-4-carboximidamide;hydroiodide
CID 109488761
2-[3-[[[2-azaspiro[4.5]decan-2-yl(ethylamino)methylidene]amino]methyl]phenoxy]-N,N-dimethylacetamide
CID 111744542
N'-[(2,3-dimethoxyphenyl)methyl]-N-ethyl-2,2-dimethylthiomorpholine-4-carboximidamide
CID 109488385
N'-[[2-(dimethylsulfamoyl)phenyl]methyl]-N-ethyl-2,2-dimethylthiomorpholine-4-carboximidamide;hydroiodide
CID 109489386
N-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-N',3,3-trimethylpyrrolidine-1-carboximidamide
CID 111739802
4-ethoxy-N-ethyl-N'-[(3-propoxyphenyl)methyl]piperidine-1-carboximidamide;hydroiodide
CID 111958892

Frequently Asked Questions

What is the IUPAC name of N'-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-N-ethyl-2,2-dimethylthiomorpholine-4-carboximidamide?
The IUPAC name of N'-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-N-ethyl-2,2-dimethylthiomorpholine-4-carboximidamide (CID 109489523) is N'-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-N-ethyl-2,2-dimethylthiomorpholine-4-carboximidamide.
What is the SMILES notation for N'-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-N-ethyl-2,2-dimethylthiomorpholine-4-carboximidamide?
The canonical SMILES for N'-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-N-ethyl-2,2-dimethylthiomorpholine-4-carboximidamide is CCN/C(=N\Cc1cccc(OCCN(C)C)c1)N1CCSC(C)(C)C1.
What is the InChIKey of N'-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-N-ethyl-2,2-dimethylthiomorpholine-4-carboximidamide?
The InChIKey is KEERCJDEETXLDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N4OS/c1-6-21-19(24-11-13-26-20(2,3)16-24)22-15-17-8-7-9-18(14-17)25-12-10-23(4)5/h7-9,14H,6,10-13,15-16H2,1-5H3,(H,21,22).
What are the key properties of N'-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-N-ethyl-2,2-dimethylthiomorpholine-4-carboximidamide?
N'-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-N-ethyl-2,2-dimethylthiomorpholine-4-carboximidamide has a molecular weight of 378.59 g/mol, XLogP of 2.92, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-N-ethyl-2,2-dimethylthiomorpholine-4-carboximidamide is sourced from PubChem (CID 109489523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).