[2-[2-(2-methylpropoxy)ethoxy]-1-[3-[2-(propan-2-ylamino)ethylcarbamoyl]phenoxy]propan-2-yl] thiocyanate

C22H35N3O4S — CID 155048859

IUPAC[2-[2-(2-methylpropoxy)ethoxy]-1-[3-[2-(propan-2-ylamino)ethylcarbamoyl]phenoxy]propan-2-yl] thiocyanate
SMILESCC(C)COCCOC(C)(COc1cccc(C(=O)NCCNC(C)C)c1)SC#N
InChIInChI=1S/C22H35N3O4S/c1-17(2)14-27-11-12-29-22(5,30-16-23)15-28-20-8-6-7-19(13-20)21(26)25-10-9-24-18(3)4/h6-8,13,17-18,24H,9-12,14-15H2,1-5H3,(H,25,26)
InChIKeyXVSUZEUOLSJYBQ-UHFFFAOYSA-N
MW437.61 g/mol
LogP3.41
Rot. Bonds15

About [2-[2-(2-methylpropoxy)ethoxy]-1-[3-[2-(propan-2-ylamino)ethylcarbamoyl]phenoxy]propan-2-yl] thiocyanate

[2-[2-(2-methylpropoxy)ethoxy]-1-[3-[2-(propan-2-ylamino)ethylcarbamoyl]phenoxy]propan-2-yl] thiocyanate (PubChem CID 155048859) has the molecular formula C22H35N3O4S and a molecular weight of 437.61 g/mol. Its IUPAC name is [2-[2-(2-methylpropoxy)ethoxy]-1-[3-[2-(propan-2-ylamino)ethylcarbamoyl]phenoxy]propan-2-yl] thiocyanate.

Molecular Properties

Compound Name[2-[2-(2-methylpropoxy)ethoxy]-1-[3-[2-(propan-2-ylamino)ethylcarbamoyl]phenoxy]propan-2-yl] thiocyanate
PubChem CID155048859
Molecular FormulaC22H35N3O4S
Molecular Weight437.61 g/mol
Exact Mass437.23
IUPAC Name[2-[2-(2-methylpropoxy)ethoxy]-1-[3-[2-(propan-2-ylamino)ethylcarbamoyl]phenoxy]propan-2-yl] thiocyanate
SMILESCC(C)COCCOC(C)(COc1cccc(C(=O)NCCNC(C)C)c1)SC#N
InChIInChI=1S/C22H35N3O4S/c1-17(2)14-27-11-12-29-22(5,30-16-23)15-28-20-8-6-7-19(13-20)21(26)25-10-9-24-18(3)4/h6-8,13,17-18,24H,9-12,14-15H2,1-5H3,(H,25,26)
InChIKeyXVSUZEUOLSJYBQ-UHFFFAOYSA-N
XLogP3.41
TPSA92.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.61
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

3-[2-(tert-butyldisulfanyl)-2-[2-(2-methylpropoxy)ethoxy]propoxy]-N-[2-[2-[2-[3-(methylamino)propoxy]ethoxy]ethoxy]ethyl]benzamide;ethane
CID 166552125
3-[2-(tert-butyldisulfanyl)-2-[2-(methylsulfanylmethoxy)ethoxy]propoxy]-N-[2-[2-[2-[3-(propan-2-ylamino)propoxy]ethoxy]ethoxy]ethyl]benzamide
CID 167289905
3-[2-amino-2-[2-(2-oxopropoxy)ethoxy]ethoxy]-N-[2-(propan-2-ylamino)ethyl]benzamide
CID 153336638
3-[(2S)-2-(methyldisulfanyl)propoxy]-N-[2-[2-[2-[3-(propan-2-ylamino)propoxy]ethoxy]ethoxy]ethyl]benzamide
CID 174104303
3-[(2R)-2-(methyldisulfanyl)propoxy]-N-[2-[2-[2-[3-(propan-2-ylamino)propoxy]ethoxy]ethoxy]ethyl]benzamide
CID 174104305
3-[2-(methyldisulfanyl)propoxy]-N-[2-[2-[2-[3-(propan-2-ylamino)propoxy]ethoxy]ethoxy]ethyl]benzamide
CID 169026191
[1-[2-[2-[[(E)-4-methylpent-2-enyl]amino]-2-oxoethoxy]ethoxy]-2-[3-[3-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]propanoylamino]phenoxy]ethyl] thiocyanate;[2-[2-[2-[3-[[(E)-4-methylpent-2-enyl]amino]-3-oxopropoxy]ethoxy]ethoxy]-4-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]butan-2-yl] thiocyanate;[1-[2-[2-[4-[2-(4-methylpent-2-ynoxy)ethylamino]-4-oxobutoxy]ethoxy]ethoxy]-2-[3-[2-(propan-2-ylamino)ethylcarbamoyl]phenoxy]ethyl] thiocyanate;[1-(4-methylpent-2-ynoxy)-4-(propan-2-ylamino)butyl] thiocyanate;[2-[2-[2-(4-methylpent-2-ynylamino)-2-oxoethoxy]ethoxy]-1-[3-[2-[2-[2-[3-(propan-2-ylamino)propoxy]ethoxy]ethoxy]ethylcarbamoyl]phenoxy]propan-2-yl] thiocyanate;[1-[2-[2-[3-(4-methylpent-2-ynylamino)-3-oxopropoxy]ethoxy]ethoxy]-4-(propan-2-ylamino)butyl] thiocyanate
CID 167622366
N-[2-[2-[2-[3-(butan-2-ylamino)propoxy]ethoxy]ethoxy]ethyl]-3-(2-methylpropoxy)benzamide
CID 170145792
N-[2-[[N-ethyl-N'-[3-(2-methylpropoxy)propyl]carbamimidoyl]amino]ethyl]-3-methoxybenzamide;hydroiodide
CID 111401656
1-sulfanylethyl 2-[2-[1-azido-2-[3-[2-(propan-2-ylamino)ethylcarbamoyl]phenoxy]ethoxy]ethoxy]acetate
CID 166770573
N-(4-hydroxybutyl)-3-(2-methylpropoxy)benzamide
CID 106842963
CID 153336637
CID 153336637

Frequently Asked Questions

What is the IUPAC name of [2-[2-(2-methylpropoxy)ethoxy]-1-[3-[2-(propan-2-ylamino)ethylcarbamoyl]phenoxy]propan-2-yl] thiocyanate?
The IUPAC name of [2-[2-(2-methylpropoxy)ethoxy]-1-[3-[2-(propan-2-ylamino)ethylcarbamoyl]phenoxy]propan-2-yl] thiocyanate (CID 155048859) is [2-[2-(2-methylpropoxy)ethoxy]-1-[3-[2-(propan-2-ylamino)ethylcarbamoyl]phenoxy]propan-2-yl] thiocyanate.
What is the SMILES notation for [2-[2-(2-methylpropoxy)ethoxy]-1-[3-[2-(propan-2-ylamino)ethylcarbamoyl]phenoxy]propan-2-yl] thiocyanate?
The canonical SMILES for [2-[2-(2-methylpropoxy)ethoxy]-1-[3-[2-(propan-2-ylamino)ethylcarbamoyl]phenoxy]propan-2-yl] thiocyanate is CC(C)COCCOC(C)(COc1cccc(C(=O)NCCNC(C)C)c1)SC#N.
What is the InChIKey of [2-[2-(2-methylpropoxy)ethoxy]-1-[3-[2-(propan-2-ylamino)ethylcarbamoyl]phenoxy]propan-2-yl] thiocyanate?
The InChIKey is XVSUZEUOLSJYBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35N3O4S/c1-17(2)14-27-11-12-29-22(5,30-16-23)15-28-20-8-6-7-19(13-20)21(26)25-10-9-24-18(3)4/h6-8,13,17-18,24H,9-12,14-15H2,1-5H3,(H,25,26).
What are the key properties of [2-[2-(2-methylpropoxy)ethoxy]-1-[3-[2-(propan-2-ylamino)ethylcarbamoyl]phenoxy]propan-2-yl] thiocyanate?
[2-[2-(2-methylpropoxy)ethoxy]-1-[3-[2-(propan-2-ylamino)ethylcarbamoyl]phenoxy]propan-2-yl] thiocyanate has a molecular weight of 437.61 g/mol, XLogP of 3.41, 15 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(2-methylpropoxy)ethoxy]-1-[3-[2-(propan-2-ylamino)ethylcarbamoyl]phenoxy]propan-2-yl] thiocyanate is sourced from PubChem (CID 155048859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).