2-[[(2-ethylthiomorpholin-4-yl)-(oxan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide

C17H32N4O2S — CID 110043747

IUPAC2-[[(2-ethylthiomorpholin-4-yl)-(oxan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide
SMILESCCC1CN(/C(=N/CC(=O)N(C)C)NCC2CCCCO2)CCS1
InChIInChI=1S/C17H32N4O2S/c1-4-15-13-21(8-10-24-15)17(19-12-16(22)20(2)3)18-11-14-7-5-6-9-23-14/h14-15H,4-13H2,1-3H3,(H,18,19)
InChIKeyXJRSBTQEGWNAPI-UHFFFAOYSA-N
MW356.54 g/mol
LogP1.42
Rot. Bonds5

About 2-[[(2-ethylthiomorpholin-4-yl)-(oxan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide

2-[[(2-ethylthiomorpholin-4-yl)-(oxan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide (PubChem CID 110043747) has the molecular formula C17H32N4O2S and a molecular weight of 356.54 g/mol. Its IUPAC name is 2-[[(2-ethylthiomorpholin-4-yl)-(oxan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[[(2-ethylthiomorpholin-4-yl)-(oxan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide
PubChem CID110043747
Molecular FormulaC17H32N4O2S
Molecular Weight356.54 g/mol
Exact Mass356.22
IUPAC Name2-[[(2-ethylthiomorpholin-4-yl)-(oxan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide
SMILESCCC1CN(/C(=N/CC(=O)N(C)C)NCC2CCCCO2)CCS1
InChIInChI=1S/C17H32N4O2S/c1-4-15-13-21(8-10-24-15)17(19-12-16(22)20(2)3)18-11-14-7-5-6-9-23-14/h14-15H,4-13H2,1-3H3,(H,18,19)
InChIKeyXJRSBTQEGWNAPI-UHFFFAOYSA-N
XLogP1.42
TPSA57.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.54
LogP ≤ 51.42
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

2-[[(2-ethylthiomorpholin-4-yl)-(oxolan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110043767
N,N-dimethyl-2-[[(oxan-2-ylmethylamino)-pyrrolidin-1-ylmethylidene]amino]acetamide;hydroiodide
CID 111546444
N,N-dimethyl-2-[[(oxan-2-ylmethylamino)-[3-(piperidin-1-ylmethyl)pyrrolidin-1-yl]methylidene]amino]acetamide
CID 110042044
N,N-dimethyl-2-[[(oxan-2-ylmethylamino)-[3-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methylidene]amino]acetamide;hydroiodide
CID 110041851
2-[[(3,4-dimethylpiperidin-1-yl)-(oxolan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110049451
2-[[butylamino-(2-ethylthiomorpholin-4-yl)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110043742
2-[[[3-(diethylaminomethyl)pyrrolidin-1-yl]-(oxolan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110042172
ethyl 4-[N'-[2-(dimethylamino)-2-oxoethyl]-N-(oxolan-2-ylmethyl)carbamimidoyl]piperazine-1-carboxylate
CID 111539222
N,N-dimethyl-2-[[(oxolan-2-ylmethylamino)-(3-pyrrolidin-1-ylpyrrolidin-1-yl)methylidene]amino]acetamide;hydroiodide
CID 110040694
2-[[3,4-dihydro-1H-isoquinolin-2-yl-(oxan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111545573
2-ethyl-N'-methyl-N-[2-(oxan-2-ylmethylsulfamoyl)ethyl]thiomorpholine-4-carboximidamide;hydroiodide
CID 109484885
2-[[2-azaspiro[4.5]decan-2-yl-(oxolan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110041968

Frequently Asked Questions

What is the IUPAC name of 2-[[(2-ethylthiomorpholin-4-yl)-(oxan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide?
The IUPAC name of 2-[[(2-ethylthiomorpholin-4-yl)-(oxan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide (CID 110043747) is 2-[[(2-ethylthiomorpholin-4-yl)-(oxan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[[(2-ethylthiomorpholin-4-yl)-(oxan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide?
The canonical SMILES for 2-[[(2-ethylthiomorpholin-4-yl)-(oxan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide is CCC1CN(/C(=N/CC(=O)N(C)C)NCC2CCCCO2)CCS1.
What is the InChIKey of 2-[[(2-ethylthiomorpholin-4-yl)-(oxan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide?
The InChIKey is XJRSBTQEGWNAPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32N4O2S/c1-4-15-13-21(8-10-24-15)17(19-12-16(22)20(2)3)18-11-14-7-5-6-9-23-14/h14-15H,4-13H2,1-3H3,(H,18,19).
What are the key properties of 2-[[(2-ethylthiomorpholin-4-yl)-(oxan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide?
2-[[(2-ethylthiomorpholin-4-yl)-(oxan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide has a molecular weight of 356.54 g/mol, XLogP of 1.42, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2-ethylthiomorpholin-4-yl)-(oxan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide is sourced from PubChem (CID 110043747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).