[1-(4-ethylanilino)-1-oxopropan-2-yl] 3-acetamido-3-phenylpropanoate

C22H26N2O4 — CID 5042356

IUPAC[1-(4-ethylanilino)-1-oxopropan-2-yl] 3-acetamido-3-phenylpropanoate
SMILESCCc1ccc(NC(=O)C(C)OC(=O)CC(NC(C)=O)c2ccccc2)cc1
InChIInChI=1S/C22H26N2O4/c1-4-17-10-12-19(13-11-17)24-22(27)15(2)28-21(26)14-20(23-16(3)25)18-8-6-5-7-9-18/h5-13,15,20H,4,14H2,1-3H3,(H,23,25)(H,24,27)
InChIKeyQGDPMHQGDFFWSJ-UHFFFAOYSA-N
MW382.46 g/mol
LogP3.39
Rot. Bonds8

About [1-(4-ethylanilino)-1-oxopropan-2-yl] 3-acetamido-3-phenylpropanoate

[1-(4-ethylanilino)-1-oxopropan-2-yl] 3-acetamido-3-phenylpropanoate (PubChem CID 5042356) has the molecular formula C22H26N2O4 and a molecular weight of 382.46 g/mol. Its IUPAC name is [1-(4-ethylanilino)-1-oxopropan-2-yl] 3-acetamido-3-phenylpropanoate.

Molecular Properties

Compound Name[1-(4-ethylanilino)-1-oxopropan-2-yl] 3-acetamido-3-phenylpropanoate
PubChem CID5042356
Molecular FormulaC22H26N2O4
Molecular Weight382.46 g/mol
Exact Mass382.19
IUPAC Name[1-(4-ethylanilino)-1-oxopropan-2-yl] 3-acetamido-3-phenylpropanoate
SMILESCCc1ccc(NC(=O)C(C)OC(=O)CC(NC(C)=O)c2ccccc2)cc1
InChIInChI=1S/C22H26N2O4/c1-4-17-10-12-19(13-11-17)24-22(27)15(2)28-21(26)14-20(23-16(3)25)18-8-6-5-7-9-18/h5-13,15,20H,4,14H2,1-3H3,(H,23,25)(H,24,27)
InChIKeyQGDPMHQGDFFWSJ-UHFFFAOYSA-N
XLogP3.39
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [1-(4-ethylanilino)-1-oxopropan-2-yl] 3-acetamido-3-phenylpropanoate?
The IUPAC name of [1-(4-ethylanilino)-1-oxopropan-2-yl] 3-acetamido-3-phenylpropanoate (CID 5042356) is [1-(4-ethylanilino)-1-oxopropan-2-yl] 3-acetamido-3-phenylpropanoate.
What is the SMILES notation for [1-(4-ethylanilino)-1-oxopropan-2-yl] 3-acetamido-3-phenylpropanoate?
The canonical SMILES for [1-(4-ethylanilino)-1-oxopropan-2-yl] 3-acetamido-3-phenylpropanoate is CCc1ccc(NC(=O)C(C)OC(=O)CC(NC(C)=O)c2ccccc2)cc1.
What is the InChIKey of [1-(4-ethylanilino)-1-oxopropan-2-yl] 3-acetamido-3-phenylpropanoate?
The InChIKey is QGDPMHQGDFFWSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O4/c1-4-17-10-12-19(13-11-17)24-22(27)15(2)28-21(26)14-20(23-16(3)25)18-8-6-5-7-9-18/h5-13,15,20H,4,14H2,1-3H3,(H,23,25)(H,24,27).
What are the key properties of [1-(4-ethylanilino)-1-oxopropan-2-yl] 3-acetamido-3-phenylpropanoate?
[1-(4-ethylanilino)-1-oxopropan-2-yl] 3-acetamido-3-phenylpropanoate has a molecular weight of 382.46 g/mol, XLogP of 3.39, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-ethylanilino)-1-oxopropan-2-yl] 3-acetamido-3-phenylpropanoate is sourced from PubChem (CID 5042356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).