[2-(2-methoxy-5-methylanilino)-2-oxoethyl] 2-phenylbutanoate

C20H23NO4 — CID 3504159

IUPAC[2-(2-methoxy-5-methylanilino)-2-oxoethyl] 2-phenylbutanoate
SMILESCCC(C(=O)OCC(=O)Nc1cc(C)ccc1OC)c1ccccc1
InChIInChI=1S/C20H23NO4/c1-4-16(15-8-6-5-7-9-15)20(23)25-13-19(22)21-17-12-14(2)10-11-18(17)24-3/h5-12,16H,4,13H2,1-3H3,(H,21,22)
InChIKeyPDLNPLOKNURAQB-UHFFFAOYSA-N
MW341.41 g/mol
LogP3.68
Rot. Bonds7

About [2-(2-methoxy-5-methylanilino)-2-oxoethyl] 2-phenylbutanoate

[2-(2-methoxy-5-methylanilino)-2-oxoethyl] 2-phenylbutanoate (PubChem CID 3504159) has the molecular formula C20H23NO4 and a molecular weight of 341.41 g/mol. Its IUPAC name is [2-(2-methoxy-5-methylanilino)-2-oxoethyl] 2-phenylbutanoate.

Molecular Properties

Compound Name[2-(2-methoxy-5-methylanilino)-2-oxoethyl] 2-phenylbutanoate
PubChem CID3504159
Molecular FormulaC20H23NO4
Molecular Weight341.41 g/mol
Exact Mass341.16
IUPAC Name[2-(2-methoxy-5-methylanilino)-2-oxoethyl] 2-phenylbutanoate
SMILESCCC(C(=O)OCC(=O)Nc1cc(C)ccc1OC)c1ccccc1
InChIInChI=1S/C20H23NO4/c1-4-16(15-8-6-5-7-9-15)20(23)25-13-19(22)21-17-12-14(2)10-11-18(17)24-3/h5-12,16H,4,13H2,1-3H3,(H,21,22)
InChIKeyPDLNPLOKNURAQB-UHFFFAOYSA-N
XLogP3.68
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-(2-methoxy-5-methylanilino)-2-oxoethyl] 2-phenylbutanoate?
The IUPAC name of [2-(2-methoxy-5-methylanilino)-2-oxoethyl] 2-phenylbutanoate (CID 3504159) is [2-(2-methoxy-5-methylanilino)-2-oxoethyl] 2-phenylbutanoate.
What is the SMILES notation for [2-(2-methoxy-5-methylanilino)-2-oxoethyl] 2-phenylbutanoate?
The canonical SMILES for [2-(2-methoxy-5-methylanilino)-2-oxoethyl] 2-phenylbutanoate is CCC(C(=O)OCC(=O)Nc1cc(C)ccc1OC)c1ccccc1.
What is the InChIKey of [2-(2-methoxy-5-methylanilino)-2-oxoethyl] 2-phenylbutanoate?
The InChIKey is PDLNPLOKNURAQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO4/c1-4-16(15-8-6-5-7-9-15)20(23)25-13-19(22)21-17-12-14(2)10-11-18(17)24-3/h5-12,16H,4,13H2,1-3H3,(H,21,22).
What are the key properties of [2-(2-methoxy-5-methylanilino)-2-oxoethyl] 2-phenylbutanoate?
[2-(2-methoxy-5-methylanilino)-2-oxoethyl] 2-phenylbutanoate has a molecular weight of 341.41 g/mol, XLogP of 3.68, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methoxy-5-methylanilino)-2-oxoethyl] 2-phenylbutanoate is sourced from PubChem (CID 3504159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).