[2-[2,6-di(propan-2-yl)phenoxy]-2-oxoethyl] 2-(dimethylamino)-2-hydroxyacetate;methane

C19H31NO5 — CID 167549248

IUPAC[2-[2,6-di(propan-2-yl)phenoxy]-2-oxoethyl] 2-(dimethylamino)-2-hydroxyacetate;methane
SMILESC.CC(C)c1cccc(C(C)C)c1OC(=O)COC(=O)C(O)N(C)C
InChIInChI=1S/C18H27NO5.CH4/c1-11(2)13-8-7-9-14(12(3)4)16(13)24-15(20)10-23-18(22)17(21)19(5)6;/h7-9,11-12,17,21H,10H2,1-6H3;1H4
InChIKeyCETQVEJRFFVQKN-UHFFFAOYSA-N
MW353.46 g/mol
LogP2.90
Rot. Bonds7

About [2-[2,6-di(propan-2-yl)phenoxy]-2-oxoethyl] 2-(dimethylamino)-2-hydroxyacetate;methane

[2-[2,6-di(propan-2-yl)phenoxy]-2-oxoethyl] 2-(dimethylamino)-2-hydroxyacetate;methane (PubChem CID 167549248) has the molecular formula C19H31NO5 and a molecular weight of 353.46 g/mol. Its IUPAC name is [2-[2,6-di(propan-2-yl)phenoxy]-2-oxoethyl] 2-(dimethylamino)-2-hydroxyacetate;methane.

Molecular Properties

Compound Name[2-[2,6-di(propan-2-yl)phenoxy]-2-oxoethyl] 2-(dimethylamino)-2-hydroxyacetate;methane
PubChem CID167549248
Molecular FormulaC19H31NO5
Molecular Weight353.46 g/mol
Exact Mass353.22
IUPAC Name[2-[2,6-di(propan-2-yl)phenoxy]-2-oxoethyl] 2-(dimethylamino)-2-hydroxyacetate;methane
SMILESC.CC(C)c1cccc(C(C)C)c1OC(=O)COC(=O)C(O)N(C)C
InChIInChI=1S/C18H27NO5.CH4/c1-11(2)13-8-7-9-14(12(3)4)16(13)24-15(20)10-23-18(22)17(21)19(5)6;/h7-9,11-12,17,21H,10H2,1-6H3;1H4
InChIKeyCETQVEJRFFVQKN-UHFFFAOYSA-N
XLogP2.90
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.46
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-[2,6-di(propan-2-yl)phenoxy]-2-oxoethyl] 2-morpholin-4-ylacetate;methane
CID 167669029
[2,6-di(propan-2-yl)phenyl] N-hydroxycarbamate
CID 117064047
[2-[2-[(1R)-1-[2-[2-[2-[2-[(2R)-2-aminopropanoyl]oxyacetyl]oxy-3-[(1R)-1-cyclopropylethyl]phenyl]propyl]cyclopropyl]ethyl]-6-propan-2-ylphenoxy]-2-oxoethyl] (2S)-2-aminopropanoate
CID 167229379
[2,6-di(propan-2-yl)phenyl] 3-hydroxy-2-[hydroxy(phenyl)methyl]-3-phenylpropanoate
CID 101200141
[2,6-di(propan-2-yl)phenyl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 68534032
2-[[4-[2,6-di(propan-2-yl)phenoxy]-4-oxobutanoyl]amino]acetic acid
CID 71533847
(2-butan-2-yl-6-propan-2-ylphenyl) acetate
CID 172616842
[2,6-di(propan-2-yl)phenyl] 2-(dioctylsulfamoyl)acetate
CID 57073198
1-[2,6-di(propan-2-yl)phenoxy]butan-2-one
CID 62039580
N-methyl-2-(2-propan-2-ylphenoxy)acetohydrazide
CID 116820498
[2,6-di(propan-2-yl)phenyl] 4-(N-[(2S)-2-aminopropanoyl]-4-hydroxyanilino)-3,3-dimethylbutanoate
CID 68538649
[2,6-di(propan-2-yl)phenyl] 4-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3,3-dimethylbutanoate
CID 11610561

Frequently Asked Questions

What is the IUPAC name of [2-[2,6-di(propan-2-yl)phenoxy]-2-oxoethyl] 2-(dimethylamino)-2-hydroxyacetate;methane?
The IUPAC name of [2-[2,6-di(propan-2-yl)phenoxy]-2-oxoethyl] 2-(dimethylamino)-2-hydroxyacetate;methane (CID 167549248) is [2-[2,6-di(propan-2-yl)phenoxy]-2-oxoethyl] 2-(dimethylamino)-2-hydroxyacetate;methane.
What is the SMILES notation for [2-[2,6-di(propan-2-yl)phenoxy]-2-oxoethyl] 2-(dimethylamino)-2-hydroxyacetate;methane?
The canonical SMILES for [2-[2,6-di(propan-2-yl)phenoxy]-2-oxoethyl] 2-(dimethylamino)-2-hydroxyacetate;methane is C.CC(C)c1cccc(C(C)C)c1OC(=O)COC(=O)C(O)N(C)C.
What is the InChIKey of [2-[2,6-di(propan-2-yl)phenoxy]-2-oxoethyl] 2-(dimethylamino)-2-hydroxyacetate;methane?
The InChIKey is CETQVEJRFFVQKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO5.CH4/c1-11(2)13-8-7-9-14(12(3)4)16(13)24-15(20)10-23-18(22)17(21)19(5)6;/h7-9,11-12,17,21H,10H2,1-6H3;1H4.
What are the key properties of [2-[2,6-di(propan-2-yl)phenoxy]-2-oxoethyl] 2-(dimethylamino)-2-hydroxyacetate;methane?
[2-[2,6-di(propan-2-yl)phenoxy]-2-oxoethyl] 2-(dimethylamino)-2-hydroxyacetate;methane has a molecular weight of 353.46 g/mol, XLogP of 2.90, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2,6-di(propan-2-yl)phenoxy]-2-oxoethyl] 2-(dimethylamino)-2-hydroxyacetate;methane is sourced from PubChem (CID 167549248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).