2-[2-[(4-ethoxyphenyl)methylamino]-2-oxoethyl]-1,4-dimethylpyrrole-3-carboxylic acid

C18H22N2O4 — CID 53043111

IUPAC2-[2-[(4-ethoxyphenyl)methylamino]-2-oxoethyl]-1,4-dimethylpyrrole-3-carboxylic acid
SMILESCCOc1ccc(CNC(=O)Cc2c(C(=O)O)c(C)cn2C)cc1
InChIInChI=1S/C18H22N2O4/c1-4-24-14-7-5-13(6-8-14)10-19-16(21)9-15-17(18(22)23)12(2)11-20(15)3/h5-8,11H,4,9-10H2,1-3H3,(H,19,21)(H,22,23)
InChIKeyPGWJUIJCTSYNRN-UHFFFAOYSA-N
MW330.38 g/mol
LogP2.29
Rot. Bonds7

About 2-[2-[(4-ethoxyphenyl)methylamino]-2-oxoethyl]-1,4-dimethylpyrrole-3-carboxylic acid

2-[2-[(4-ethoxyphenyl)methylamino]-2-oxoethyl]-1,4-dimethylpyrrole-3-carboxylic acid (PubChem CID 53043111) has the molecular formula C18H22N2O4 and a molecular weight of 330.38 g/mol. Its IUPAC name is 2-[2-[(4-ethoxyphenyl)methylamino]-2-oxoethyl]-1,4-dimethylpyrrole-3-carboxylic acid.

Molecular Properties

Compound Name2-[2-[(4-ethoxyphenyl)methylamino]-2-oxoethyl]-1,4-dimethylpyrrole-3-carboxylic acid
PubChem CID53043111
Molecular FormulaC18H22N2O4
Molecular Weight330.38 g/mol
Exact Mass330.16
IUPAC Name2-[2-[(4-ethoxyphenyl)methylamino]-2-oxoethyl]-1,4-dimethylpyrrole-3-carboxylic acid
SMILESCCOc1ccc(CNC(=O)Cc2c(C(=O)O)c(C)cn2C)cc1
InChIInChI=1S/C18H22N2O4/c1-4-24-14-7-5-13(6-8-14)10-19-16(21)9-15-17(18(22)23)12(2)11-20(15)3/h5-8,11H,4,9-10H2,1-3H3,(H,19,21)(H,22,23)
InChIKeyPGWJUIJCTSYNRN-UHFFFAOYSA-N
XLogP2.29
TPSA80.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.38
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-[(2-ethoxyphenyl)methylamino]-2-oxoethyl]-1,4-dimethylpyrrole-3-carboxylic acid
CID 53095874
1-ethyl-2-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-4-methylpyrrole-3-carboxylic acid
CID 53096015
N-[(4-ethoxyphenyl)methyl]-2-(methylamino)acetamide;hydrochloride
CID 119714333
N-[(4-ethoxyphenyl)methyl]-3-oxobutanamide
CID 115176377
2-(4-ethoxyphenyl)-N-[(4-morpholin-4-ylphenyl)methyl]acetamide
CID 28784276
N,N'-bis[(4-ethoxyphenyl)methyl]oxamide
CID 125144939
4-ethoxy-N-[[4-[[(4-ethoxybenzoyl)amino]methyl]phenyl]methyl]benzamide
CID 3528873
N-[(4-ethoxyphenyl)methyl]-3-sulfanylpropanamide
CID 115167842
2-(4-ethoxyphenyl)-N-[(5-methoxy-1-methylindol-3-yl)methyl]acetamide
CID 110371484
2-(4-ethoxyphenyl)-N-[(1-phenylpyrazol-4-yl)methyl]acetamide
CID 26078765
2-cyano-N-[(4-ethoxyphenyl)methyl]acetamide
CID 20991624
3-[(4-ethoxyphenyl)methylcarbamoylamino]propanoic acid
CID 108884286

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4-ethoxyphenyl)methylamino]-2-oxoethyl]-1,4-dimethylpyrrole-3-carboxylic acid?
The IUPAC name of 2-[2-[(4-ethoxyphenyl)methylamino]-2-oxoethyl]-1,4-dimethylpyrrole-3-carboxylic acid (CID 53043111) is 2-[2-[(4-ethoxyphenyl)methylamino]-2-oxoethyl]-1,4-dimethylpyrrole-3-carboxylic acid.
What is the SMILES notation for 2-[2-[(4-ethoxyphenyl)methylamino]-2-oxoethyl]-1,4-dimethylpyrrole-3-carboxylic acid?
The canonical SMILES for 2-[2-[(4-ethoxyphenyl)methylamino]-2-oxoethyl]-1,4-dimethylpyrrole-3-carboxylic acid is CCOc1ccc(CNC(=O)Cc2c(C(=O)O)c(C)cn2C)cc1.
What is the InChIKey of 2-[2-[(4-ethoxyphenyl)methylamino]-2-oxoethyl]-1,4-dimethylpyrrole-3-carboxylic acid?
The InChIKey is PGWJUIJCTSYNRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O4/c1-4-24-14-7-5-13(6-8-14)10-19-16(21)9-15-17(18(22)23)12(2)11-20(15)3/h5-8,11H,4,9-10H2,1-3H3,(H,19,21)(H,22,23).
What are the key properties of 2-[2-[(4-ethoxyphenyl)methylamino]-2-oxoethyl]-1,4-dimethylpyrrole-3-carboxylic acid?
2-[2-[(4-ethoxyphenyl)methylamino]-2-oxoethyl]-1,4-dimethylpyrrole-3-carboxylic acid has a molecular weight of 330.38 g/mol, XLogP of 2.29, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(4-ethoxyphenyl)methylamino]-2-oxoethyl]-1,4-dimethylpyrrole-3-carboxylic acid is sourced from PubChem (CID 53043111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).