1-ethyl-2-[2-(3-ethylanilino)-2-oxoethyl]-4-methylpyrrole-3-carboxylic acid

C18H22N2O3 — CID 53096025

IUPAC1-ethyl-2-[2-(3-ethylanilino)-2-oxoethyl]-4-methylpyrrole-3-carboxylic acid
SMILESCCc1cccc(NC(=O)Cc2c(C(=O)O)c(C)cn2CC)c1
InChIInChI=1S/C18H22N2O3/c1-4-13-7-6-8-14(9-13)19-16(21)10-15-17(18(22)23)12(3)11-20(15)5-2/h6-9,11H,4-5,10H2,1-3H3,(H,19,21)(H,22,23)
InChIKeyCBFVTQAWGMBKKW-UHFFFAOYSA-N
MW314.39 g/mol
LogP3.26
Rot. Bonds6

About 1-ethyl-2-[2-(3-ethylanilino)-2-oxoethyl]-4-methylpyrrole-3-carboxylic acid

1-ethyl-2-[2-(3-ethylanilino)-2-oxoethyl]-4-methylpyrrole-3-carboxylic acid (PubChem CID 53096025) has the molecular formula C18H22N2O3 and a molecular weight of 314.39 g/mol. Its IUPAC name is 1-ethyl-2-[2-(3-ethylanilino)-2-oxoethyl]-4-methylpyrrole-3-carboxylic acid.

Molecular Properties

Compound Name1-ethyl-2-[2-(3-ethylanilino)-2-oxoethyl]-4-methylpyrrole-3-carboxylic acid
PubChem CID53096025
Molecular FormulaC18H22N2O3
Molecular Weight314.39 g/mol
Exact Mass314.16
IUPAC Name1-ethyl-2-[2-(3-ethylanilino)-2-oxoethyl]-4-methylpyrrole-3-carboxylic acid
SMILESCCc1cccc(NC(=O)Cc2c(C(=O)O)c(C)cn2CC)c1
InChIInChI=1S/C18H22N2O3/c1-4-13-7-6-8-14(9-13)19-16(21)10-15-17(18(22)23)12(3)11-20(15)5-2/h6-9,11H,4-5,10H2,1-3H3,(H,19,21)(H,22,23)
InChIKeyCBFVTQAWGMBKKW-UHFFFAOYSA-N
XLogP3.26
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-(3,4-dimethoxyanilino)-2-oxoethyl]-1-ethyl-4-methylpyrrole-3-carboxylic acid
CID 53095950
2-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-1-ethyl-4-methylpyrrole-3-carboxylic acid
CID 53095958
2-[2-[(3-chlorophenyl)methylamino]-2-oxoethyl]-1-ethyl-4-methylpyrrole-3-carboxylic acid
CID 53096040
2-chloro-N-(3-ethylphenyl)acetamide
CID 2384588
2-[4-(aminomethyl)phenyl]-N-(3-ethylphenyl)acetamide
CID 63589585
N-(3-ethylphenyl)-2-[4-(trifluoromethyl)phenyl]acetamide
CID 23579193
2-(2-aminophenyl)-N-(3-ethylphenyl)acetamide
CID 16785552
3-amino-N-(3-ethylphenyl)-3-sulfanylidenepropanamide
CID 28942511
N-(3-ethylphenyl)-2-(1-hydroxypropan-2-ylsulfanyl)acetamide
CID 112695322
N-[3-(chloromethyl)phenyl]-2-(2-methylphenyl)acetamide
CID 113270900
N-(3-ethylphenyl)-2-(4-piperidin-1-ylsulfonylphenyl)acetamide
CID 7935127
N-(3-ethylphenyl)-2-[(1-methyl-4,5-dihydroimidazol-2-yl)amino]acetamide;hydroiodide
CID 120970750

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[2-(3-ethylanilino)-2-oxoethyl]-4-methylpyrrole-3-carboxylic acid?
The IUPAC name of 1-ethyl-2-[2-(3-ethylanilino)-2-oxoethyl]-4-methylpyrrole-3-carboxylic acid (CID 53096025) is 1-ethyl-2-[2-(3-ethylanilino)-2-oxoethyl]-4-methylpyrrole-3-carboxylic acid.
What is the SMILES notation for 1-ethyl-2-[2-(3-ethylanilino)-2-oxoethyl]-4-methylpyrrole-3-carboxylic acid?
The canonical SMILES for 1-ethyl-2-[2-(3-ethylanilino)-2-oxoethyl]-4-methylpyrrole-3-carboxylic acid is CCc1cccc(NC(=O)Cc2c(C(=O)O)c(C)cn2CC)c1.
What is the InChIKey of 1-ethyl-2-[2-(3-ethylanilino)-2-oxoethyl]-4-methylpyrrole-3-carboxylic acid?
The InChIKey is CBFVTQAWGMBKKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O3/c1-4-13-7-6-8-14(9-13)19-16(21)10-15-17(18(22)23)12(3)11-20(15)5-2/h6-9,11H,4-5,10H2,1-3H3,(H,19,21)(H,22,23).
What are the key properties of 1-ethyl-2-[2-(3-ethylanilino)-2-oxoethyl]-4-methylpyrrole-3-carboxylic acid?
1-ethyl-2-[2-(3-ethylanilino)-2-oxoethyl]-4-methylpyrrole-3-carboxylic acid has a molecular weight of 314.39 g/mol, XLogP of 3.26, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[2-(3-ethylanilino)-2-oxoethyl]-4-methylpyrrole-3-carboxylic acid is sourced from PubChem (CID 53096025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).