ethyl 7-[[C-(2-ethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]heptanoate

C17H33N3O2S — CID 109486926

IUPACethyl 7-[[C-(2-ethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]heptanoate
SMILESCCOC(=O)CCCCCCN/C(=N\C)N1CCSC(CC)C1
InChIInChI=1S/C17H33N3O2S/c1-4-15-14-20(12-13-23-15)17(18-3)19-11-9-7-6-8-10-16(21)22-5-2/h15H,4-14H2,1-3H3,(H,18,19)
InChIKeyNCXCWODJOMBLEM-UHFFFAOYSA-N
MW343.54 g/mol
LogP2.90
Rot. Bonds9

About ethyl 7-[[C-(2-ethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]heptanoate

ethyl 7-[[C-(2-ethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]heptanoate (PubChem CID 109486926) has the molecular formula C17H33N3O2S and a molecular weight of 343.54 g/mol. Its IUPAC name is ethyl 7-[[C-(2-ethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]heptanoate.

Molecular Properties

Compound Nameethyl 7-[[C-(2-ethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]heptanoate
PubChem CID109486926
Molecular FormulaC17H33N3O2S
Molecular Weight343.54 g/mol
Exact Mass343.23
IUPAC Nameethyl 7-[[C-(2-ethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]heptanoate
SMILESCCOC(=O)CCCCCCN/C(=N\C)N1CCSC(CC)C1
InChIInChI=1S/C17H33N3O2S/c1-4-15-14-20(12-13-23-15)17(18-3)19-11-9-7-6-8-10-16(21)22-5-2/h15H,4-14H2,1-3H3,(H,18,19)
InChIKeyNCXCWODJOMBLEM-UHFFFAOYSA-N
XLogP2.90
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.54
LogP ≤ 52.90
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-fluoropropyl)-N'-methylthiomorpholine-4-carboximidamide;hydroiodide
CID 109487037
2-ethyl-N'-methyl-N-propylthiomorpholine-4-carboximidamide;hydroiodide
CID 109484695
N-[2-[[C-(2-ethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]ethyl]-2-methylpropanamide
CID 109484756
2-ethyl-N'-methyl-N-(4-morpholin-4-ylbutyl)thiomorpholine-4-carboximidamide
CID 109484636
2-ethyl-N-[3-(2-methoxyethoxy)propyl]-N'-methylthiomorpholine-4-carboximidamide;hydroiodide
CID 109485939
ethyl 1-[N-(7-ethoxy-7-oxoheptyl)-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111157486
2-ethyl-N-[3-[2-methoxyethyl(methyl)amino]propyl]-N'-methylthiomorpholine-4-carboximidamide
CID 109487184
N-(3-cyclopentyloxypropyl)-2-ethyl-N'-methylthiomorpholine-4-carboximidamide;hydroiodide
CID 109484677
N-[2-[[C-(2-ethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]ethyl]-2-methylpropanamide;hydroiodide
CID 109484755
tert-butyl N-[2-[[C-(2-ethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]ethyl]carbamate;hydroiodide
CID 109486935
2-ethyl-N-[3-[ethyl(methylsulfonyl)amino]propyl]-N'-methylthiomorpholine-4-carboximidamide
CID 109486328

Frequently Asked Questions

What is the IUPAC name of ethyl 7-[[C-(2-ethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]heptanoate?
The IUPAC name of ethyl 7-[[C-(2-ethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]heptanoate (CID 109486926) is ethyl 7-[[C-(2-ethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]heptanoate.
What is the SMILES notation for ethyl 7-[[C-(2-ethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]heptanoate?
The canonical SMILES for ethyl 7-[[C-(2-ethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]heptanoate is CCOC(=O)CCCCCCN/C(=N\C)N1CCSC(CC)C1.
What is the InChIKey of ethyl 7-[[C-(2-ethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]heptanoate?
The InChIKey is NCXCWODJOMBLEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H33N3O2S/c1-4-15-14-20(12-13-23-15)17(18-3)19-11-9-7-6-8-10-16(21)22-5-2/h15H,4-14H2,1-3H3,(H,18,19).
What are the key properties of ethyl 7-[[C-(2-ethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]heptanoate?
ethyl 7-[[C-(2-ethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]heptanoate has a molecular weight of 343.54 g/mol, XLogP of 2.90, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-[[C-(2-ethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]heptanoate is sourced from PubChem (CID 109486926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).