1-[2-(2-ethyl-6-methylanilino)-2-oxoethyl]pyrrole-2-carboxylic acid

C16H18N2O3 — CID 79323747

IUPAC1-[2-(2-ethyl-6-methylanilino)-2-oxoethyl]pyrrole-2-carboxylic acid
SMILESCCc1cccc(C)c1NC(=O)Cn1cccc1C(=O)O
InChIInChI=1S/C16H18N2O3/c1-3-12-7-4-6-11(2)15(12)17-14(19)10-18-9-5-8-13(18)16(20)21/h4-9H,3,10H2,1-2H3,(H,17,19)(H,20,21)
InChIKeyKDXWEFXJNGJHND-UHFFFAOYSA-N
MW286.33 g/mol
LogP2.70
Rot. Bonds5

About 1-[2-(2-ethyl-6-methylanilino)-2-oxoethyl]pyrrole-2-carboxylic acid

1-[2-(2-ethyl-6-methylanilino)-2-oxoethyl]pyrrole-2-carboxylic acid (PubChem CID 79323747) has the molecular formula C16H18N2O3 and a molecular weight of 286.33 g/mol. Its IUPAC name is 1-[2-(2-ethyl-6-methylanilino)-2-oxoethyl]pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name1-[2-(2-ethyl-6-methylanilino)-2-oxoethyl]pyrrole-2-carboxylic acid
PubChem CID79323747
Molecular FormulaC16H18N2O3
Molecular Weight286.33 g/mol
Exact Mass286.13
IUPAC Name1-[2-(2-ethyl-6-methylanilino)-2-oxoethyl]pyrrole-2-carboxylic acid
SMILESCCc1cccc(C)c1NC(=O)Cn1cccc1C(=O)O
InChIInChI=1S/C16H18N2O3/c1-3-12-7-4-6-11(2)15(12)17-14(19)10-18-9-5-8-13(18)16(20)21/h4-9H,3,10H2,1-2H3,(H,17,19)(H,20,21)
InChIKeyKDXWEFXJNGJHND-UHFFFAOYSA-N
XLogP2.70
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-(2,6-dimethylanilino)-2-oxoethyl]pyrrole-2-carboxylic acid
CID 79325397
2-(2,3-dioxo-4-phenylpyrazin-1-yl)-N-(2-ethyl-6-methylphenyl)acetamide
CID 22520325
N-(2-ethyl-6-methylphenyl)-2-(3-hydroxyazetidin-1-yl)acetamide
CID 63282563
2-(6-chloro-4-oxoquinolin-1-yl)-N-(2-ethyl-6-methylphenyl)acetamide
CID 100734953
N,N'-bis(2-ethyl-6-methylphenyl)oxamide
CID 3725747
N-(2-ethyl-6-methylphenyl)-2-[(2-methylphenyl)methylsulfanyl]acetamide
CID 893537
1-[2-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]pyrrole-2-carboxylic acid
CID 107642753
2-(6-bromo-4-oxoquinolin-1-yl)-N-(2-ethyl-6-methylphenyl)acetamide
CID 100736482
1-[2-oxo-2-[[1-oxo-1-(propylamino)propan-2-yl]amino]ethyl]pyrrole-2-carboxylic acid
CID 79324616
1-[2-[(5-bromo-3-methyl-2-pyridinyl)amino]-2-oxoethyl]pyrrole-2-carboxylic acid
CID 83170239
3-methyl-2-[[2-(2-oxopyrimidin-1-yl)acetyl]amino]benzoic acid
CID 43358338
N-(2-ethyl-6-methylphenyl)-2-(2-methylpiperidin-1-yl)acetamide
CID 16554808

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-ethyl-6-methylanilino)-2-oxoethyl]pyrrole-2-carboxylic acid?
The IUPAC name of 1-[2-(2-ethyl-6-methylanilino)-2-oxoethyl]pyrrole-2-carboxylic acid (CID 79323747) is 1-[2-(2-ethyl-6-methylanilino)-2-oxoethyl]pyrrole-2-carboxylic acid.
What is the SMILES notation for 1-[2-(2-ethyl-6-methylanilino)-2-oxoethyl]pyrrole-2-carboxylic acid?
The canonical SMILES for 1-[2-(2-ethyl-6-methylanilino)-2-oxoethyl]pyrrole-2-carboxylic acid is CCc1cccc(C)c1NC(=O)Cn1cccc1C(=O)O.
What is the InChIKey of 1-[2-(2-ethyl-6-methylanilino)-2-oxoethyl]pyrrole-2-carboxylic acid?
The InChIKey is KDXWEFXJNGJHND-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O3/c1-3-12-7-4-6-11(2)15(12)17-14(19)10-18-9-5-8-13(18)16(20)21/h4-9H,3,10H2,1-2H3,(H,17,19)(H,20,21).
What are the key properties of 1-[2-(2-ethyl-6-methylanilino)-2-oxoethyl]pyrrole-2-carboxylic acid?
1-[2-(2-ethyl-6-methylanilino)-2-oxoethyl]pyrrole-2-carboxylic acid has a molecular weight of 286.33 g/mol, XLogP of 2.70, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-ethyl-6-methylanilino)-2-oxoethyl]pyrrole-2-carboxylic acid is sourced from PubChem (CID 79323747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).