[2-[4-(2-acetamidoethyl)phenyl]-2-oxoethyl] 1-methylpyrrole-2-carboxylate

C18H20N2O4 — CID 9467964

IUPAC[2-[4-(2-acetamidoethyl)phenyl]-2-oxoethyl] 1-methylpyrrole-2-carboxylate
SMILESCC(=O)NCCc1ccc(C(=O)COC(=O)c2cccn2C)cc1
InChIInChI=1S/C18H20N2O4/c1-13(21)19-10-9-14-5-7-15(8-6-14)17(22)12-24-18(23)16-4-3-11-20(16)2/h3-8,11H,9-10,12H2,1-2H3,(H,19,21)
InChIKeyPUCGBQFDFUIRNM-UHFFFAOYSA-N
MW328.37 g/mol
LogP1.74
Rot. Bonds7

About [2-[4-(2-acetamidoethyl)phenyl]-2-oxoethyl] 1-methylpyrrole-2-carboxylate

[2-[4-(2-acetamidoethyl)phenyl]-2-oxoethyl] 1-methylpyrrole-2-carboxylate (PubChem CID 9467964) has the molecular formula C18H20N2O4 and a molecular weight of 328.37 g/mol. Its IUPAC name is [2-[4-(2-acetamidoethyl)phenyl]-2-oxoethyl] 1-methylpyrrole-2-carboxylate.

Molecular Properties

Compound Name[2-[4-(2-acetamidoethyl)phenyl]-2-oxoethyl] 1-methylpyrrole-2-carboxylate
PubChem CID9467964
Molecular FormulaC18H20N2O4
Molecular Weight328.37 g/mol
Exact Mass328.14
IUPAC Name[2-[4-(2-acetamidoethyl)phenyl]-2-oxoethyl] 1-methylpyrrole-2-carboxylate
SMILESCC(=O)NCCc1ccc(C(=O)COC(=O)c2cccn2C)cc1
InChIInChI=1S/C18H20N2O4/c1-13(21)19-10-9-14-5-7-15(8-6-14)17(22)12-24-18(23)16-4-3-11-20(16)2/h3-8,11H,9-10,12H2,1-2H3,(H,19,21)
InChIKeyPUCGBQFDFUIRNM-UHFFFAOYSA-N
XLogP1.74
TPSA77.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-[4-(2-acetamidoethyl)phenyl]-2-oxoethyl] 1-methylpyrrole-2-carboxylate?
The IUPAC name of [2-[4-(2-acetamidoethyl)phenyl]-2-oxoethyl] 1-methylpyrrole-2-carboxylate (CID 9467964) is [2-[4-(2-acetamidoethyl)phenyl]-2-oxoethyl] 1-methylpyrrole-2-carboxylate.
What is the SMILES notation for [2-[4-(2-acetamidoethyl)phenyl]-2-oxoethyl] 1-methylpyrrole-2-carboxylate?
The canonical SMILES for [2-[4-(2-acetamidoethyl)phenyl]-2-oxoethyl] 1-methylpyrrole-2-carboxylate is CC(=O)NCCc1ccc(C(=O)COC(=O)c2cccn2C)cc1.
What is the InChIKey of [2-[4-(2-acetamidoethyl)phenyl]-2-oxoethyl] 1-methylpyrrole-2-carboxylate?
The InChIKey is PUCGBQFDFUIRNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O4/c1-13(21)19-10-9-14-5-7-15(8-6-14)17(22)12-24-18(23)16-4-3-11-20(16)2/h3-8,11H,9-10,12H2,1-2H3,(H,19,21).
What are the key properties of [2-[4-(2-acetamidoethyl)phenyl]-2-oxoethyl] 1-methylpyrrole-2-carboxylate?
[2-[4-(2-acetamidoethyl)phenyl]-2-oxoethyl] 1-methylpyrrole-2-carboxylate has a molecular weight of 328.37 g/mol, XLogP of 1.74, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(2-acetamidoethyl)phenyl]-2-oxoethyl] 1-methylpyrrole-2-carboxylate is sourced from PubChem (CID 9467964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).