[1-[2-methyl-2-[2-methyl-2-[[2-(2-oxoethoxy)acetyl]amino]propoxy]propyl]triazol-4-yl]methyl cyanate

C16H25N5O5 — CID 170273502

IUPAC[1-[2-methyl-2-[2-methyl-2-[[2-(2-oxoethoxy)acetyl]amino]propoxy]propyl]triazol-4-yl]methyl cyanate
SMILESCC(C)(COC(C)(C)Cn1cc(COC#N)nn1)NC(=O)COCC=O
InChIInChI=1S/C16H25N5O5/c1-15(2,18-14(23)9-24-6-5-22)11-26-16(3,4)10-21-7-13(19-20-21)8-25-12-17/h5,7H,6,8-11H2,1-4H3,(H,18,23)
InChIKeySICKUYYQYBGNAE-UHFFFAOYSA-N
MW367.41 g/mol
LogP0.18
Rot. Bonds12

About [1-[2-methyl-2-[2-methyl-2-[[2-(2-oxoethoxy)acetyl]amino]propoxy]propyl]triazol-4-yl]methyl cyanate

[1-[2-methyl-2-[2-methyl-2-[[2-(2-oxoethoxy)acetyl]amino]propoxy]propyl]triazol-4-yl]methyl cyanate (PubChem CID 170273502) has the molecular formula C16H25N5O5 and a molecular weight of 367.41 g/mol. Its IUPAC name is [1-[2-methyl-2-[2-methyl-2-[[2-(2-oxoethoxy)acetyl]amino]propoxy]propyl]triazol-4-yl]methyl cyanate.

Molecular Properties

Compound Name[1-[2-methyl-2-[2-methyl-2-[[2-(2-oxoethoxy)acetyl]amino]propoxy]propyl]triazol-4-yl]methyl cyanate
PubChem CID170273502
Molecular FormulaC16H25N5O5
Molecular Weight367.41 g/mol
Exact Mass367.19
IUPAC Name[1-[2-methyl-2-[2-methyl-2-[[2-(2-oxoethoxy)acetyl]amino]propoxy]propyl]triazol-4-yl]methyl cyanate
SMILESCC(C)(COC(C)(C)Cn1cc(COC#N)nn1)NC(=O)COCC=O
InChIInChI=1S/C16H25N5O5/c1-15(2,18-14(23)9-24-6-5-22)11-26-16(3,4)10-21-7-13(19-20-21)8-25-12-17/h5,7H,6,8-11H2,1-4H3,(H,18,23)
InChIKeySICKUYYQYBGNAE-UHFFFAOYSA-N
XLogP0.18
TPSA128.36 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.41
LogP ≤ 50.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

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
2-[4-(methylaminomethyl)triazol-1-yl]-N-(2-methylbutan-2-yl)acetamide
CID 66193662
1-(2,2-dimethylpropyl)-4-(ethoxymethyl)triazole
CID 137417176
4-[[2-[4-(aminomethyl)triazol-1-yl]acetyl]amino]-4-methylpentanoic acid
CID 115459751
1-[4-[2-[[1-(3,3-dimethyl-2-methylidenebutyl)triazol-4-yl]methoxy]ethoxymethyl]triazol-1-yl]-3,3-dimethylbutan-2-one
CID 168842019
1-[4-[[3-[[1-(2-oxopropyl)triazol-4-yl]methoxy]-2,2-bis[[1-(2-oxopropyl)triazol-4-yl]methoxymethyl]propoxy]methyl]triazol-1-yl]propan-2-one
CID 164930169
1-N,3-N,5-N-tris[1,3-bis[(1-ethyltriazol-4-yl)methoxy]-2-[(1-ethyltriazol-4-yl)methoxymethyl]propan-2-yl]benzene-1,3,5-tricarboxamide
CID 71726237
1-(2,2-dimethylpentyl)-4-(2-methylpentan-2-yloxymethyl)triazole
CID 123155360
CID 152907285
CID 152907285
4-[3-[(1-butyltriazol-4-yl)methoxy]-3-methylbutoxy]-4-methyl-N-(3-methylpentan-3-yl)pentanamide
CID 166949146
3-[4-[[3-thiocyanato-2,2-bis(thiocyanatomethyl)propoxy]methyl]triazol-1-yl]propanoic acid
CID 118413483
N-[[1-[2-methyl-2-(3-methylbutoxy)propyl]triazol-4-yl]methyl]-4-oxohexanamide;2-methylpropan-1-ol
CID 167448139

Frequently Asked Questions

What is the IUPAC name of [1-[2-methyl-2-[2-methyl-2-[[2-(2-oxoethoxy)acetyl]amino]propoxy]propyl]triazol-4-yl]methyl cyanate?
The IUPAC name of [1-[2-methyl-2-[2-methyl-2-[[2-(2-oxoethoxy)acetyl]amino]propoxy]propyl]triazol-4-yl]methyl cyanate (CID 170273502) is [1-[2-methyl-2-[2-methyl-2-[[2-(2-oxoethoxy)acetyl]amino]propoxy]propyl]triazol-4-yl]methyl cyanate.
What is the SMILES notation for [1-[2-methyl-2-[2-methyl-2-[[2-(2-oxoethoxy)acetyl]amino]propoxy]propyl]triazol-4-yl]methyl cyanate?
The canonical SMILES for [1-[2-methyl-2-[2-methyl-2-[[2-(2-oxoethoxy)acetyl]amino]propoxy]propyl]triazol-4-yl]methyl cyanate is CC(C)(COC(C)(C)Cn1cc(COC#N)nn1)NC(=O)COCC=O.
What is the InChIKey of [1-[2-methyl-2-[2-methyl-2-[[2-(2-oxoethoxy)acetyl]amino]propoxy]propyl]triazol-4-yl]methyl cyanate?
The InChIKey is SICKUYYQYBGNAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N5O5/c1-15(2,18-14(23)9-24-6-5-22)11-26-16(3,4)10-21-7-13(19-20-21)8-25-12-17/h5,7H,6,8-11H2,1-4H3,(H,18,23).
What are the key properties of [1-[2-methyl-2-[2-methyl-2-[[2-(2-oxoethoxy)acetyl]amino]propoxy]propyl]triazol-4-yl]methyl cyanate?
[1-[2-methyl-2-[2-methyl-2-[[2-(2-oxoethoxy)acetyl]amino]propoxy]propyl]triazol-4-yl]methyl cyanate has a molecular weight of 367.41 g/mol, XLogP of 0.18, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-methyl-2-[2-methyl-2-[[2-(2-oxoethoxy)acetyl]amino]propoxy]propyl]triazol-4-yl]methyl cyanate is sourced from PubChem (CID 170273502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).