N'-[(2,3-dimethoxyphenyl)methyl]-N-ethyl-2,2-dimethylthiomorpholine-4-carboximidamide

C18H29N3O2S — CID 109488385

IUPACN'-[(2,3-dimethoxyphenyl)methyl]-N-ethyl-2,2-dimethylthiomorpholine-4-carboximidamide
SMILESCCN/C(=N\Cc1cccc(OC)c1OC)N1CCSC(C)(C)C1
InChIInChI=1S/C18H29N3O2S/c1-6-19-17(21-10-11-24-18(2,3)13-21)20-12-14-8-7-9-15(22-4)16(14)23-5/h7-9H,6,10-13H2,1-5H3,(H,19,20)
InChIKeyVVQJRLWGVKTQFP-UHFFFAOYSA-N
MW351.52 g/mol
LogP3.00
Rot. Bonds5

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

N'-[(2,3-dimethoxyphenyl)methyl]-N-ethyl-2,2-dimethylthiomorpholine-4-carboximidamide (PubChem CID 109488385) has the molecular formula C18H29N3O2S and a molecular weight of 351.52 g/mol. Its IUPAC name is N'-[(2,3-dimethoxyphenyl)methyl]-N-ethyl-2,2-dimethylthiomorpholine-4-carboximidamide.

Molecular Properties

Compound NameN'-[(2,3-dimethoxyphenyl)methyl]-N-ethyl-2,2-dimethylthiomorpholine-4-carboximidamide
PubChem CID109488385
Molecular FormulaC18H29N3O2S
Molecular Weight351.52 g/mol
Exact Mass351.20
IUPAC NameN'-[(2,3-dimethoxyphenyl)methyl]-N-ethyl-2,2-dimethylthiomorpholine-4-carboximidamide
SMILESCCN/C(=N\Cc1cccc(OC)c1OC)N1CCSC(C)(C)C1
InChIInChI=1S/C18H29N3O2S/c1-6-19-17(21-10-11-24-18(2,3)13-21)20-12-14-8-7-9-15(22-4)16(14)23-5/h7-9H,6,10-13H2,1-5H3,(H,19,20)
InChIKeyVVQJRLWGVKTQFP-UHFFFAOYSA-N
XLogP3.00
TPSA46.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.52
LogP ≤ 53.00
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'-[(2,3-dimethoxyphenyl)methyl]-N-ethyl-2,2,3,3-tetramethylazetidine-1-carboximidamide;hydroiodide
CID 109452790
N-ethyl-N'-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-2,2-dimethylthiomorpholine-4-carboximidamide;hydroiodide
CID 109489578
N-ethyl-2,2-dimethyl-N'-[[2-(morpholin-4-ylmethyl)phenyl]methyl]thiomorpholine-4-carboximidamide;hydroiodide
CID 109488320
N'-[(2,3-dimethoxyphenyl)methyl]-N-ethyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide
CID 109442681
methyl 5-[[[(2,2-dimethylthiomorpholin-4-yl)-(ethylamino)methylidene]amino]methyl]-2-methoxybenzoate;hydroiodide
CID 109489588
N-ethyl-N'-[[2-(methanesulfonamido)phenyl]methyl]-2,2-dimethylthiomorpholine-4-carboximidamide;hydroiodide
CID 109488350
N'-[[2-(dimethylsulfamoyl)phenyl]methyl]-N-ethyl-2,2-dimethylthiomorpholine-4-carboximidamide;hydroiodide
CID 109489386
N'-[(2,3-dimethoxyphenyl)methyl]-N-ethyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109376820
N'-[(4-cyanophenyl)methyl]-N-ethyl-2,2-dimethylthiomorpholine-4-carboximidamide;hydroiodide
CID 109488761
N'-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-N-ethyl-2,2-dimethylthiomorpholine-4-carboximidamide
CID 109489523

Frequently Asked Questions

What is the IUPAC name of N'-[(2,3-dimethoxyphenyl)methyl]-N-ethyl-2,2-dimethylthiomorpholine-4-carboximidamide?
The IUPAC name of N'-[(2,3-dimethoxyphenyl)methyl]-N-ethyl-2,2-dimethylthiomorpholine-4-carboximidamide (CID 109488385) is N'-[(2,3-dimethoxyphenyl)methyl]-N-ethyl-2,2-dimethylthiomorpholine-4-carboximidamide.
What is the SMILES notation for N'-[(2,3-dimethoxyphenyl)methyl]-N-ethyl-2,2-dimethylthiomorpholine-4-carboximidamide?
The canonical SMILES for N'-[(2,3-dimethoxyphenyl)methyl]-N-ethyl-2,2-dimethylthiomorpholine-4-carboximidamide is CCN/C(=N\Cc1cccc(OC)c1OC)N1CCSC(C)(C)C1.
What is the InChIKey of N'-[(2,3-dimethoxyphenyl)methyl]-N-ethyl-2,2-dimethylthiomorpholine-4-carboximidamide?
The InChIKey is VVQJRLWGVKTQFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O2S/c1-6-19-17(21-10-11-24-18(2,3)13-21)20-12-14-8-7-9-15(22-4)16(14)23-5/h7-9H,6,10-13H2,1-5H3,(H,19,20).
What are the key properties of N'-[(2,3-dimethoxyphenyl)methyl]-N-ethyl-2,2-dimethylthiomorpholine-4-carboximidamide?
N'-[(2,3-dimethoxyphenyl)methyl]-N-ethyl-2,2-dimethylthiomorpholine-4-carboximidamide has a molecular weight of 351.52 g/mol, XLogP of 3.00, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(2,3-dimethoxyphenyl)methyl]-N-ethyl-2,2-dimethylthiomorpholine-4-carboximidamide is sourced from PubChem (CID 109488385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).