[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate

C18H22N2O5 — CID 55476456

IUPAC[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate
SMILESC=C(C)CN(CC)C(=O)COC(=O)CCn1c(=O)oc2ccccc21
InChIInChI=1S/C18H22N2O5/c1-4-19(11-13(2)3)16(21)12-24-17(22)9-10-20-14-7-5-6-8-15(14)25-18(20)23/h5-8H,2,4,9-12H2,1,3H3
InChIKeyDYHHKTQFPKVZDI-UHFFFAOYSA-N
MW346.38 g/mol
LogP1.95
Rot. Bonds8

About [2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate

[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate (PubChem CID 55476456) has the molecular formula C18H22N2O5 and a molecular weight of 346.38 g/mol. Its IUPAC name is [2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate.

Molecular Properties

Compound Name[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate
PubChem CID55476456
Molecular FormulaC18H22N2O5
Molecular Weight346.38 g/mol
Exact Mass346.15
IUPAC Name[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate
SMILESC=C(C)CN(CC)C(=O)COC(=O)CCn1c(=O)oc2ccccc21
InChIInChI=1S/C18H22N2O5/c1-4-19(11-13(2)3)16(21)12-24-17(22)9-10-20-14-7-5-6-8-15(14)25-18(20)23/h5-8H,2,4,9-12H2,1,3H3
InChIKeyDYHHKTQFPKVZDI-UHFFFAOYSA-N
XLogP1.95
TPSA81.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.38
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

[2-[furan-2-ylmethyl(methyl)amino]-2-oxoethyl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate
CID 46819613
[2-[methyl-(4-methylcyclohexyl)amino]-2-oxoethyl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate
CID 8728306
[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate
CID 8728134
[2-(1-benzofuran-2-yl)-2-oxoethyl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate
CID 8726558
[2-(2-ethylanilino)-2-oxoethyl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate
CID 8727943
[2-[[1-(2-chlorophenyl)-2-oxocyclohexyl]-methylamino]-2-oxoethyl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate
CID 24521817
[2-(2-fluorophenyl)-2-oxoethyl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate
CID 8726638
(2-benzamido-2-oxoethyl) 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate
CID 8727468
ethyl 2-[3-(2-oxo-1,3-benzoxazol-3-yl)propanoyloxymethyl]furan-3-carboxylate
CID 27705808
[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate
CID 8725827
[2-oxo-2-[[(2R)-1-oxo-1-(propylamino)propan-2-yl]amino]ethyl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate
CID 8645953
methyl 3-[ethyl-[2-(2-oxo-1,3-benzoxazol-3-yl)acetyl]amino]propanoate
CID 87020691

Frequently Asked Questions

What is the IUPAC name of [2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate?
The IUPAC name of [2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate (CID 55476456) is [2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate.
What is the SMILES notation for [2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate?
The canonical SMILES for [2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate is C=C(C)CN(CC)C(=O)COC(=O)CCn1c(=O)oc2ccccc21.
What is the InChIKey of [2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate?
The InChIKey is DYHHKTQFPKVZDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O5/c1-4-19(11-13(2)3)16(21)12-24-17(22)9-10-20-14-7-5-6-8-15(14)25-18(20)23/h5-8H,2,4,9-12H2,1,3H3.
What are the key properties of [2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate?
[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate has a molecular weight of 346.38 g/mol, XLogP of 1.95, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate is sourced from PubChem (CID 55476456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).