2-ethyl-N-[3-[2-methoxyethyl(methyl)amino]propyl]-N'-methylthiomorpholine-4-carboximidamide

C15H32N4OS — CID 109487184

IUPAC2-ethyl-N-[3-[2-methoxyethyl(methyl)amino]propyl]-N'-methylthiomorpholine-4-carboximidamide
SMILESCCC1CN(/C(=N/C)NCCCN(C)CCOC)CCS1
InChIInChI=1S/C15H32N4OS/c1-5-14-13-19(10-12-21-14)15(16-2)17-7-6-8-18(3)9-11-20-4/h14H,5-13H2,1-4H3,(H,16,17)
InChIKeyKYJJQVVVAVKDTH-UHFFFAOYSA-N
MW316.52 g/mol
LogP1.36
Rot. Bonds8

About 2-ethyl-N-[3-[2-methoxyethyl(methyl)amino]propyl]-N'-methylthiomorpholine-4-carboximidamide

2-ethyl-N-[3-[2-methoxyethyl(methyl)amino]propyl]-N'-methylthiomorpholine-4-carboximidamide (PubChem CID 109487184) has the molecular formula C15H32N4OS and a molecular weight of 316.52 g/mol. Its IUPAC name is 2-ethyl-N-[3-[2-methoxyethyl(methyl)amino]propyl]-N'-methylthiomorpholine-4-carboximidamide.

Molecular Properties

Compound Name2-ethyl-N-[3-[2-methoxyethyl(methyl)amino]propyl]-N'-methylthiomorpholine-4-carboximidamide
PubChem CID109487184
Molecular FormulaC15H32N4OS
Molecular Weight316.52 g/mol
Exact Mass316.23
IUPAC Name2-ethyl-N-[3-[2-methoxyethyl(methyl)amino]propyl]-N'-methylthiomorpholine-4-carboximidamide
SMILESCCC1CN(/C(=N/C)NCCCN(C)CCOC)CCS1
InChIInChI=1S/C15H32N4OS/c1-5-14-13-19(10-12-21-14)15(16-2)17-7-6-8-18(3)9-11-20-4/h14H,5-13H2,1-4H3,(H,16,17)
InChIKeyKYJJQVVVAVKDTH-UHFFFAOYSA-N
XLogP1.36
TPSA40.10 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.52
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-ethyl-N-(3-methoxypropyl)-N'-methylthiomorpholine-4-carboximidamide
CID 109486222
2-ethyl-N-[3-(2-methoxyethoxy)propyl]-N'-methylthiomorpholine-4-carboximidamide;hydroiodide
CID 109485939
2-ethyl-N-(3-fluoropropyl)-N'-methylthiomorpholine-4-carboximidamide;hydroiodide
CID 109487037
2-ethyl-N'-methyl-N-propylthiomorpholine-4-carboximidamide;hydroiodide
CID 109484695
2-ethyl-N-[3-[ethyl(methylsulfonyl)amino]propyl]-N'-methylthiomorpholine-4-carboximidamide
CID 109486328
2-ethyl-N-[3-[ethyl(methylsulfonyl)amino]propyl]-N'-methylthiomorpholine-4-carboximidamide;hydroiodide
CID 109486327
N-(3-cyclopentyloxypropyl)-2-ethyl-N'-methylthiomorpholine-4-carboximidamide;hydroiodide
CID 109484677
ethyl 7-[[C-(2-ethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]heptanoate
CID 109486926
ethyl 1-[N-[3-[2-methoxyethyl(methyl)amino]propyl]-N'-methylcarbamimidoyl]piperidine-3-carboxylate;hydroiodide
CID 110994394
2-ethyl-N-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-N'-methylthiomorpholine-4-carboximidamide
CID 109484922
2-ethyl-N-[2-[ethyl(propyl)amino]ethyl]-N'-methylthiomorpholine-4-carboximidamide;hydroiodide
CID 109485723
2-ethyl-N'-methyl-N-(4-morpholin-4-ylbutyl)thiomorpholine-4-carboximidamide
CID 109484636

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-N-[3-[2-methoxyethyl(methyl)amino]propyl]-N'-methylthiomorpholine-4-carboximidamide?
The IUPAC name of 2-ethyl-N-[3-[2-methoxyethyl(methyl)amino]propyl]-N'-methylthiomorpholine-4-carboximidamide (CID 109487184) is 2-ethyl-N-[3-[2-methoxyethyl(methyl)amino]propyl]-N'-methylthiomorpholine-4-carboximidamide.
What is the SMILES notation for 2-ethyl-N-[3-[2-methoxyethyl(methyl)amino]propyl]-N'-methylthiomorpholine-4-carboximidamide?
The canonical SMILES for 2-ethyl-N-[3-[2-methoxyethyl(methyl)amino]propyl]-N'-methylthiomorpholine-4-carboximidamide is CCC1CN(/C(=N/C)NCCCN(C)CCOC)CCS1.
What is the InChIKey of 2-ethyl-N-[3-[2-methoxyethyl(methyl)amino]propyl]-N'-methylthiomorpholine-4-carboximidamide?
The InChIKey is KYJJQVVVAVKDTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H32N4OS/c1-5-14-13-19(10-12-21-14)15(16-2)17-7-6-8-18(3)9-11-20-4/h14H,5-13H2,1-4H3,(H,16,17).
What are the key properties of 2-ethyl-N-[3-[2-methoxyethyl(methyl)amino]propyl]-N'-methylthiomorpholine-4-carboximidamide?
2-ethyl-N-[3-[2-methoxyethyl(methyl)amino]propyl]-N'-methylthiomorpholine-4-carboximidamide has a molecular weight of 316.52 g/mol, XLogP of 1.36, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-N-[3-[2-methoxyethyl(methyl)amino]propyl]-N'-methylthiomorpholine-4-carboximidamide is sourced from PubChem (CID 109487184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).