2-[N-(1-ethoxyethoxy)-C-propylcarbonimidoyl]-5-[2-(1-ethylsulfanylethylsulfanyl)propyl]-3-hydroxycyclohex-2-en-1-one

C21H37NO4S2 — CID 173422914

IUPAC2-[N-(1-ethoxyethoxy)-C-propylcarbonimidoyl]-5-[2-(1-ethylsulfanylethylsulfanyl)propyl]-3-hydroxycyclohex-2-en-1-one
SMILESCCCC(=NOC(C)OCC)C1=C(O)CC(CC(C)SC(C)SCC)CC1=O
InChIInChI=1S/C21H37NO4S2/c1-7-10-18(22-26-15(5)25-8-2)21-19(23)12-17(13-20(21)24)11-14(4)28-16(6)27-9-3/h14-17,23H,7-13H2,1-6H3
InChIKeyZSTBLNHUOBWVTK-UHFFFAOYSA-N
MW431.66 g/mol
LogP5.94
Rot. Bonds13

About 2-[N-(1-ethoxyethoxy)-C-propylcarbonimidoyl]-5-[2-(1-ethylsulfanylethylsulfanyl)propyl]-3-hydroxycyclohex-2-en-1-one

2-[N-(1-ethoxyethoxy)-C-propylcarbonimidoyl]-5-[2-(1-ethylsulfanylethylsulfanyl)propyl]-3-hydroxycyclohex-2-en-1-one (PubChem CID 173422914) has the molecular formula C21H37NO4S2 and a molecular weight of 431.66 g/mol. Its IUPAC name is 2-[N-(1-ethoxyethoxy)-C-propylcarbonimidoyl]-5-[2-(1-ethylsulfanylethylsulfanyl)propyl]-3-hydroxycyclohex-2-en-1-one.

Molecular Properties

Compound Name2-[N-(1-ethoxyethoxy)-C-propylcarbonimidoyl]-5-[2-(1-ethylsulfanylethylsulfanyl)propyl]-3-hydroxycyclohex-2-en-1-one
PubChem CID173422914
Molecular FormulaC21H37NO4S2
Molecular Weight431.66 g/mol
Exact Mass431.22
IUPAC Name2-[N-(1-ethoxyethoxy)-C-propylcarbonimidoyl]-5-[2-(1-ethylsulfanylethylsulfanyl)propyl]-3-hydroxycyclohex-2-en-1-one
SMILESCCCC(=NOC(C)OCC)C1=C(O)CC(CC(C)SC(C)SCC)CC1=O
InChIInChI=1S/C21H37NO4S2/c1-7-10-18(22-26-15(5)25-8-2)21-19(23)12-17(13-20(21)24)11-14(4)28-16(6)27-9-3/h14-17,23H,7-13H2,1-6H3
InChIKeyZSTBLNHUOBWVTK-UHFFFAOYSA-N
XLogP5.94
TPSA68.12 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.66
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

Sethoxydim
CID 135491830
2-(1-Ethoxyaminobutylidene)-5-(2-ethylthiopropyl)-cyclohexane-1,3-dione
CID 135503327
Sethoxydim sulfoxide
CID 136267257
2-[1-(Ethoxyamino)butylidene]-5-(2-ethylsulfanylpropyl)cyclohexane-1,3-dione
CID 135846942
2-(1-(Ethoxyamino)butylidene)-5-(2-ethylsulfinylpropyl)cyclohexane-1,3-dione
CID 135618518
[2-[(E)-N-ethoxy-C-propylcarbonimidoyl]-5-(2-ethylsulfanylpropyl)-3-oxocyclohexen-1-yl] pentanoate
CID 20535533
[2-(N-ethoxy-C-propylcarbonimidoyl)-5-(2-ethylsulfanylpropyl)-3-oxocyclohexen-1-yl] pentanoate
CID 53773913
[2-(N-ethoxy-C-propylcarbonimidoyl)-5-(2-ethylsulfanylpropyl)-3-oxocyclohexen-1-yl] propanoate
CID 54299591
2-[(2Z)-2-ethoxyiminopropyl]-5-(2-ethylsulfanylpropyl)-3-hydroxycyclohex-2-en-1-one
CID 88717496
2-(2-Ethoxyiminopropyl)-5-(2-ethylsulfanylpropyl)-3-hydroxycyclohex-2-en-1-one
CID 88717497
[2-[(E)-N-ethoxy-C-propylcarbonimidoyl]-5-(2-ethylsulfanylpropyl)-3-oxocyclohexen-1-yl] propanoate
CID 88754280
5-(2-ethylsulfanylpentyl)-3-hydroxy-2-[(Z)-C-pentyl-N-propoxycarbonimidoyl]cyclohex-2-en-1-one
CID 135735639

Frequently Asked Questions

What is the IUPAC name of 2-[N-(1-ethoxyethoxy)-C-propylcarbonimidoyl]-5-[2-(1-ethylsulfanylethylsulfanyl)propyl]-3-hydroxycyclohex-2-en-1-one?
The IUPAC name of 2-[N-(1-ethoxyethoxy)-C-propylcarbonimidoyl]-5-[2-(1-ethylsulfanylethylsulfanyl)propyl]-3-hydroxycyclohex-2-en-1-one (CID 173422914) is 2-[N-(1-ethoxyethoxy)-C-propylcarbonimidoyl]-5-[2-(1-ethylsulfanylethylsulfanyl)propyl]-3-hydroxycyclohex-2-en-1-one.
What is the SMILES notation for 2-[N-(1-ethoxyethoxy)-C-propylcarbonimidoyl]-5-[2-(1-ethylsulfanylethylsulfanyl)propyl]-3-hydroxycyclohex-2-en-1-one?
The canonical SMILES for 2-[N-(1-ethoxyethoxy)-C-propylcarbonimidoyl]-5-[2-(1-ethylsulfanylethylsulfanyl)propyl]-3-hydroxycyclohex-2-en-1-one is CCCC(=NOC(C)OCC)C1=C(O)CC(CC(C)SC(C)SCC)CC1=O.
What is the InChIKey of 2-[N-(1-ethoxyethoxy)-C-propylcarbonimidoyl]-5-[2-(1-ethylsulfanylethylsulfanyl)propyl]-3-hydroxycyclohex-2-en-1-one?
The InChIKey is ZSTBLNHUOBWVTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37NO4S2/c1-7-10-18(22-26-15(5)25-8-2)21-19(23)12-17(13-20(21)24)11-14(4)28-16(6)27-9-3/h14-17,23H,7-13H2,1-6H3.
What are the key properties of 2-[N-(1-ethoxyethoxy)-C-propylcarbonimidoyl]-5-[2-(1-ethylsulfanylethylsulfanyl)propyl]-3-hydroxycyclohex-2-en-1-one?
2-[N-(1-ethoxyethoxy)-C-propylcarbonimidoyl]-5-[2-(1-ethylsulfanylethylsulfanyl)propyl]-3-hydroxycyclohex-2-en-1-one has a molecular weight of 431.66 g/mol, XLogP of 5.94, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(1-ethoxyethoxy)-C-propylcarbonimidoyl]-5-[2-(1-ethylsulfanylethylsulfanyl)propyl]-3-hydroxycyclohex-2-en-1-one is sourced from PubChem (CID 173422914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).