[2-methyl-2-[2-methyl-2-[[2-(2-oxoethoxy)acetyl]amino]propoxy]propyl] cyanate

C13H22N2O5 — CID 170278273

IUPAC[2-methyl-2-[2-methyl-2-[[2-(2-oxoethoxy)acetyl]amino]propoxy]propyl] cyanate
SMILESCC(C)(COC(C)(C)COC#N)NC(=O)COCC=O
InChIInChI=1S/C13H22N2O5/c1-12(2,15-11(17)7-18-6-5-16)8-20-13(3,4)9-19-10-14/h5H,6-9H2,1-4H3,(H,15,17)
InChIKeyGJJXRWKAQHZPNS-UHFFFAOYSA-N
MW286.33 g/mol
LogP0.39
Rot. Bonds10

About [2-methyl-2-[2-methyl-2-[[2-(2-oxoethoxy)acetyl]amino]propoxy]propyl] cyanate

[2-methyl-2-[2-methyl-2-[[2-(2-oxoethoxy)acetyl]amino]propoxy]propyl] cyanate (PubChem CID 170278273) has the molecular formula C13H22N2O5 and a molecular weight of 286.33 g/mol. Its IUPAC name is [2-methyl-2-[2-methyl-2-[[2-(2-oxoethoxy)acetyl]amino]propoxy]propyl] cyanate.

Molecular Properties

Compound Name[2-methyl-2-[2-methyl-2-[[2-(2-oxoethoxy)acetyl]amino]propoxy]propyl] cyanate
PubChem CID170278273
Molecular FormulaC13H22N2O5
Molecular Weight286.33 g/mol
Exact Mass286.15
IUPAC Name[2-methyl-2-[2-methyl-2-[[2-(2-oxoethoxy)acetyl]amino]propoxy]propyl] cyanate
SMILESCC(C)(COC(C)(C)COC#N)NC(=O)COCC=O
InChIInChI=1S/C13H22N2O5/c1-12(2,15-11(17)7-18-6-5-16)8-20-13(3,4)9-19-10-14/h5H,6-9H2,1-4H3,(H,15,17)
InChIKeyGJJXRWKAQHZPNS-UHFFFAOYSA-N
XLogP0.39
TPSA97.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 50.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Related Compounds

[1-[2-methyl-2-[2-methyl-2-[[2-(2-oxoethoxy)acetyl]amino]propoxy]propyl]triazol-4-yl]methyl cyanate
CID 170273502
N-[2-methyl-1-[2-methyl-1-[4-(2-methylpyrimidin-5-yl)triazol-1-yl]propan-2-yl]oxypropan-2-yl]-2-(2-oxoethoxy)acetamide
CID 170273331
tert-butyl 2-(2-oxoethoxy)acetate
CID 170899308
2-aminooxyacetaldehyde;2-aminooxy-N-[2-[2-methyl-1-[2-methyl-1-(methylamino)propan-2-yl]oxypropan-2-yl]oxyethyl]acetamide
CID 155570253
N-(2-ethoxyethyl)-2-(2-oxoethoxy)acetamide
CID 139515963
N-(1-bromo-2-methylpropan-2-yl)-2-ethoxyacetamide
CID 114308041
N-[2,2-dimethyl-3-[2-methyl-3-[[2-(2-oxoethoxy)acetyl]amino]propoxy]propyl]-2,3-dimethylbutanamide
CID 130332966
N-[1-(4-hydroxy-2-methylbutan-2-yl)oxy-2-methylpropan-2-yl]acetamide
CID 153358317
[2-methyl-1-(2-oxoethoxy)propan-2-yl] propanoate
CID 172549868
N-(2-methylbutan-2-yl)-2-[2-(propylamino)ethoxy]acetamide
CID 62335943
3-[(2-ethoxyacetyl)amino]-3-methylbutanamide
CID 104579494
2-(2-amino-2-methylpropoxy)-N-tert-butylacetamide
CID 64537989

Frequently Asked Questions

What is the IUPAC name of [2-methyl-2-[2-methyl-2-[[2-(2-oxoethoxy)acetyl]amino]propoxy]propyl] cyanate?
The IUPAC name of [2-methyl-2-[2-methyl-2-[[2-(2-oxoethoxy)acetyl]amino]propoxy]propyl] cyanate (CID 170278273) is [2-methyl-2-[2-methyl-2-[[2-(2-oxoethoxy)acetyl]amino]propoxy]propyl] cyanate.
What is the SMILES notation for [2-methyl-2-[2-methyl-2-[[2-(2-oxoethoxy)acetyl]amino]propoxy]propyl] cyanate?
The canonical SMILES for [2-methyl-2-[2-methyl-2-[[2-(2-oxoethoxy)acetyl]amino]propoxy]propyl] cyanate is CC(C)(COC(C)(C)COC#N)NC(=O)COCC=O.
What is the InChIKey of [2-methyl-2-[2-methyl-2-[[2-(2-oxoethoxy)acetyl]amino]propoxy]propyl] cyanate?
The InChIKey is GJJXRWKAQHZPNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O5/c1-12(2,15-11(17)7-18-6-5-16)8-20-13(3,4)9-19-10-14/h5H,6-9H2,1-4H3,(H,15,17).
What are the key properties of [2-methyl-2-[2-methyl-2-[[2-(2-oxoethoxy)acetyl]amino]propoxy]propyl] cyanate?
[2-methyl-2-[2-methyl-2-[[2-(2-oxoethoxy)acetyl]amino]propoxy]propyl] cyanate has a molecular weight of 286.33 g/mol, XLogP of 0.39, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-2-[2-methyl-2-[[2-(2-oxoethoxy)acetyl]amino]propoxy]propyl] cyanate is sourced from PubChem (CID 170278273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).