[1-(4-acetylanilino)-1-oxopropan-2-yl] 2-acetamidoacetate

C15H18N2O5 — CID 2999875

IUPAC[1-(4-acetylanilino)-1-oxopropan-2-yl] 2-acetamidoacetate
SMILESCC(=O)NCC(=O)OC(C)C(=O)Nc1ccc(C(C)=O)cc1
InChIInChI=1S/C15H18N2O5/c1-9(18)12-4-6-13(7-5-12)17-15(21)10(2)22-14(20)8-16-11(3)19/h4-7,10H,8H2,1-3H3,(H,16,19)(H,17,21)
InChIKeyCANNLWZLGTXBBG-UHFFFAOYSA-N
MW306.32 g/mol
LogP0.90
Rot. Bonds6

About [1-(4-acetylanilino)-1-oxopropan-2-yl] 2-acetamidoacetate

[1-(4-acetylanilino)-1-oxopropan-2-yl] 2-acetamidoacetate (PubChem CID 2999875) has the molecular formula C15H18N2O5 and a molecular weight of 306.32 g/mol. Its IUPAC name is [1-(4-acetylanilino)-1-oxopropan-2-yl] 2-acetamidoacetate.

Molecular Properties

Compound Name[1-(4-acetylanilino)-1-oxopropan-2-yl] 2-acetamidoacetate
PubChem CID2999875
Molecular FormulaC15H18N2O5
Molecular Weight306.32 g/mol
Exact Mass306.12
IUPAC Name[1-(4-acetylanilino)-1-oxopropan-2-yl] 2-acetamidoacetate
SMILESCC(=O)NCC(=O)OC(C)C(=O)Nc1ccc(C(C)=O)cc1
InChIInChI=1S/C15H18N2O5/c1-9(18)12-4-6-13(7-5-12)17-15(21)10(2)22-14(20)8-16-11(3)19/h4-7,10H,8H2,1-3H3,(H,16,19)(H,17,21)
InChIKeyCANNLWZLGTXBBG-UHFFFAOYSA-N
XLogP0.90
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.32
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [1-(4-acetylanilino)-1-oxopropan-2-yl] 2-acetamidoacetate?
The IUPAC name of [1-(4-acetylanilino)-1-oxopropan-2-yl] 2-acetamidoacetate (CID 2999875) is [1-(4-acetylanilino)-1-oxopropan-2-yl] 2-acetamidoacetate.
What is the SMILES notation for [1-(4-acetylanilino)-1-oxopropan-2-yl] 2-acetamidoacetate?
The canonical SMILES for [1-(4-acetylanilino)-1-oxopropan-2-yl] 2-acetamidoacetate is CC(=O)NCC(=O)OC(C)C(=O)Nc1ccc(C(C)=O)cc1.
What is the InChIKey of [1-(4-acetylanilino)-1-oxopropan-2-yl] 2-acetamidoacetate?
The InChIKey is CANNLWZLGTXBBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O5/c1-9(18)12-4-6-13(7-5-12)17-15(21)10(2)22-14(20)8-16-11(3)19/h4-7,10H,8H2,1-3H3,(H,16,19)(H,17,21).
What are the key properties of [1-(4-acetylanilino)-1-oxopropan-2-yl] 2-acetamidoacetate?
[1-(4-acetylanilino)-1-oxopropan-2-yl] 2-acetamidoacetate has a molecular weight of 306.32 g/mol, XLogP of 0.90, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-acetylanilino)-1-oxopropan-2-yl] 2-acetamidoacetate is sourced from PubChem (CID 2999875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).