methyl 2-[3-methyl-4-[2-(2-oxo-1,3-benzoxazol-3-yl)ethylamino]phenoxy]acetate

C19H20N2O5 — CID 60538641

IUPACmethyl 2-[3-methyl-4-[2-(2-oxo-1,3-benzoxazol-3-yl)ethylamino]phenoxy]acetate
SMILESCOC(=O)COc1ccc(NCCn2c(=O)oc3ccccc32)c(C)c1
InChIInChI=1S/C19H20N2O5/c1-13-11-14(25-12-18(22)24-2)7-8-15(13)20-9-10-21-16-5-3-4-6-17(16)26-19(21)23/h3-8,11,20H,9-10,12H2,1-2H3
InChIKeyNCECFAGZPIMSKL-UHFFFAOYSA-N
MW356.38 g/mol
LogP2.57
Rot. Bonds7

About methyl 2-[3-methyl-4-[2-(2-oxo-1,3-benzoxazol-3-yl)ethylamino]phenoxy]acetate

methyl 2-[3-methyl-4-[2-(2-oxo-1,3-benzoxazol-3-yl)ethylamino]phenoxy]acetate (PubChem CID 60538641) has the molecular formula C19H20N2O5 and a molecular weight of 356.38 g/mol. Its IUPAC name is methyl 2-[3-methyl-4-[2-(2-oxo-1,3-benzoxazol-3-yl)ethylamino]phenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[3-methyl-4-[2-(2-oxo-1,3-benzoxazol-3-yl)ethylamino]phenoxy]acetate
PubChem CID60538641
Molecular FormulaC19H20N2O5
Molecular Weight356.38 g/mol
Exact Mass356.14
IUPAC Namemethyl 2-[3-methyl-4-[2-(2-oxo-1,3-benzoxazol-3-yl)ethylamino]phenoxy]acetate
SMILESCOC(=O)COc1ccc(NCCn2c(=O)oc3ccccc32)c(C)c1
InChIInChI=1S/C19H20N2O5/c1-13-11-14(25-12-18(22)24-2)7-8-15(13)20-9-10-21-16-5-3-4-6-17(16)26-19(21)23/h3-8,11,20H,9-10,12H2,1-2H3
InChIKeyNCECFAGZPIMSKL-UHFFFAOYSA-N
XLogP2.57
TPSA82.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.38
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

3-[2-(4-chloro-3-methylphenoxy)ethyl]-1,3-benzoxazol-2-one
CID 33276536
N'-[2-(3-methylphenoxy)acetyl]-3-(2-oxo-1,3-benzoxazol-3-yl)propanehydrazide
CID 27845184
methyl 2-[4-[(2-anilino-2-oxoethyl)amino]-3-methylphenoxy]acetate
CID 60538614
N'-[2-(2,5-dimethylphenoxy)acetyl]-3-(2-oxo-1,3-benzoxazol-3-yl)propanehydrazide
CID 30707470
(2,5-dimethylphenyl) 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate
CID 18823364
methyl 2-[3-methyl-4-[[2-oxo-2-(N-propan-2-ylanilino)ethyl]amino]phenoxy]acetate
CID 60538721
[(2S)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate
CID 9383528
methyl 2-[4-[[2-(2-acetylanilino)-2-oxoethyl]amino]-3-methylphenoxy]acetate
CID 47064323
[2-(4-chloro-2-methylanilino)-2-oxoethyl] 2-(2-oxo-1,3-benzoxazol-3-yl)acetate
CID 7400342
methyl 2-[3-methyl-4-(pyridin-3-ylmethylamino)phenoxy]acetate
CID 126832263
methyl 6-[4-(2-oxo-1,3-benzoxazol-3-yl)butanoylamino]hexanoate
CID 9221034
methyl 2-[3-methyl-4-[[2-(4-methylanilino)-2-oxoethyl]amino]phenoxy]acetate
CID 60538938

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-methyl-4-[2-(2-oxo-1,3-benzoxazol-3-yl)ethylamino]phenoxy]acetate?
The IUPAC name of methyl 2-[3-methyl-4-[2-(2-oxo-1,3-benzoxazol-3-yl)ethylamino]phenoxy]acetate (CID 60538641) is methyl 2-[3-methyl-4-[2-(2-oxo-1,3-benzoxazol-3-yl)ethylamino]phenoxy]acetate.
What is the SMILES notation for methyl 2-[3-methyl-4-[2-(2-oxo-1,3-benzoxazol-3-yl)ethylamino]phenoxy]acetate?
The canonical SMILES for methyl 2-[3-methyl-4-[2-(2-oxo-1,3-benzoxazol-3-yl)ethylamino]phenoxy]acetate is COC(=O)COc1ccc(NCCn2c(=O)oc3ccccc32)c(C)c1.
What is the InChIKey of methyl 2-[3-methyl-4-[2-(2-oxo-1,3-benzoxazol-3-yl)ethylamino]phenoxy]acetate?
The InChIKey is NCECFAGZPIMSKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O5/c1-13-11-14(25-12-18(22)24-2)7-8-15(13)20-9-10-21-16-5-3-4-6-17(16)26-19(21)23/h3-8,11,20H,9-10,12H2,1-2H3.
What are the key properties of methyl 2-[3-methyl-4-[2-(2-oxo-1,3-benzoxazol-3-yl)ethylamino]phenoxy]acetate?
methyl 2-[3-methyl-4-[2-(2-oxo-1,3-benzoxazol-3-yl)ethylamino]phenoxy]acetate has a molecular weight of 356.38 g/mol, XLogP of 2.57, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-methyl-4-[2-(2-oxo-1,3-benzoxazol-3-yl)ethylamino]phenoxy]acetate is sourced from PubChem (CID 60538641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).