2-[2-(N-ethylanilino)-2-oxoethyl]-1,4-dimethylpyrrole-3-carboxylic acid

C17H20N2O3 — CID 53095872

IUPAC2-[2-(N-ethylanilino)-2-oxoethyl]-1,4-dimethylpyrrole-3-carboxylic acid
SMILESCCN(C(=O)Cc1c(C(=O)O)c(C)cn1C)c1ccccc1
InChIInChI=1S/C17H20N2O3/c1-4-19(13-8-6-5-7-9-13)15(20)10-14-16(17(21)22)12(2)11-18(14)3/h5-9,11H,4,10H2,1-3H3,(H,21,22)
InChIKeyPMKZBGFBCWEYDM-UHFFFAOYSA-N
MW300.36 g/mol
LogP2.63
Rot. Bonds5

About 2-[2-(N-ethylanilino)-2-oxoethyl]-1,4-dimethylpyrrole-3-carboxylic acid

2-[2-(N-ethylanilino)-2-oxoethyl]-1,4-dimethylpyrrole-3-carboxylic acid (PubChem CID 53095872) has the molecular formula C17H20N2O3 and a molecular weight of 300.36 g/mol. Its IUPAC name is 2-[2-(N-ethylanilino)-2-oxoethyl]-1,4-dimethylpyrrole-3-carboxylic acid.

Molecular Properties

Compound Name2-[2-(N-ethylanilino)-2-oxoethyl]-1,4-dimethylpyrrole-3-carboxylic acid
PubChem CID53095872
Molecular FormulaC17H20N2O3
Molecular Weight300.36 g/mol
Exact Mass300.15
IUPAC Name2-[2-(N-ethylanilino)-2-oxoethyl]-1,4-dimethylpyrrole-3-carboxylic acid
SMILESCCN(C(=O)Cc1c(C(=O)O)c(C)cn1C)c1ccccc1
InChIInChI=1S/C17H20N2O3/c1-4-19(13-8-6-5-7-9-13)15(20)10-14-16(17(21)22)12(2)11-18(14)3/h5-9,11H,4,10H2,1-3H3,(H,21,22)
InChIKeyPMKZBGFBCWEYDM-UHFFFAOYSA-N
XLogP2.63
TPSA62.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(N-ethylanilino)-2-oxoethyl]-1,4-dimethylpyrrole-3-carboxylic acid?
The IUPAC name of 2-[2-(N-ethylanilino)-2-oxoethyl]-1,4-dimethylpyrrole-3-carboxylic acid (CID 53095872) is 2-[2-(N-ethylanilino)-2-oxoethyl]-1,4-dimethylpyrrole-3-carboxylic acid.
What is the SMILES notation for 2-[2-(N-ethylanilino)-2-oxoethyl]-1,4-dimethylpyrrole-3-carboxylic acid?
The canonical SMILES for 2-[2-(N-ethylanilino)-2-oxoethyl]-1,4-dimethylpyrrole-3-carboxylic acid is CCN(C(=O)Cc1c(C(=O)O)c(C)cn1C)c1ccccc1.
What is the InChIKey of 2-[2-(N-ethylanilino)-2-oxoethyl]-1,4-dimethylpyrrole-3-carboxylic acid?
The InChIKey is PMKZBGFBCWEYDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O3/c1-4-19(13-8-6-5-7-9-13)15(20)10-14-16(17(21)22)12(2)11-18(14)3/h5-9,11H,4,10H2,1-3H3,(H,21,22).
What are the key properties of 2-[2-(N-ethylanilino)-2-oxoethyl]-1,4-dimethylpyrrole-3-carboxylic acid?
2-[2-(N-ethylanilino)-2-oxoethyl]-1,4-dimethylpyrrole-3-carboxylic acid has a molecular weight of 300.36 g/mol, XLogP of 2.63, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(N-ethylanilino)-2-oxoethyl]-1,4-dimethylpyrrole-3-carboxylic acid is sourced from PubChem (CID 53095872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).