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

C18H22N2O3 — CID 53096066

IUPAC2-[2-(3,4-dimethylanilino)-2-oxoethyl]-1-ethyl-4-methylpyrrole-3-carboxylic acid
SMILESCCn1cc(C)c(C(=O)O)c1CC(=O)Nc1ccc(C)c(C)c1
InChIInChI=1S/C18H22N2O3/c1-5-20-10-13(4)17(18(22)23)15(20)9-16(21)19-14-7-6-11(2)12(3)8-14/h6-8,10H,5,9H2,1-4H3,(H,19,21)(H,22,23)
InChIKeyQFJHDOHGZRIEEG-UHFFFAOYSA-N
MW314.39 g/mol
LogP3.31
Rot. Bonds5

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

2-[2-(3,4-dimethylanilino)-2-oxoethyl]-1-ethyl-4-methylpyrrole-3-carboxylic acid (PubChem CID 53096066) has the molecular formula C18H22N2O3 and a molecular weight of 314.39 g/mol. Its IUPAC name is 2-[2-(3,4-dimethylanilino)-2-oxoethyl]-1-ethyl-4-methylpyrrole-3-carboxylic acid.

Molecular Properties

Compound Name2-[2-(3,4-dimethylanilino)-2-oxoethyl]-1-ethyl-4-methylpyrrole-3-carboxylic acid
PubChem CID53096066
Molecular FormulaC18H22N2O3
Molecular Weight314.39 g/mol
Exact Mass314.16
IUPAC Name2-[2-(3,4-dimethylanilino)-2-oxoethyl]-1-ethyl-4-methylpyrrole-3-carboxylic acid
SMILESCCn1cc(C)c(C(=O)O)c1CC(=O)Nc1ccc(C)c(C)c1
InChIInChI=1S/C18H22N2O3/c1-5-20-10-13(4)17(18(22)23)15(20)9-16(21)19-14-7-6-11(2)12(3)8-14/h6-8,10H,5,9H2,1-4H3,(H,19,21)(H,22,23)
InChIKeyQFJHDOHGZRIEEG-UHFFFAOYSA-N
XLogP3.31
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 53.31
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
1-ethyl-2-[2-(3-ethylanilino)-2-oxoethyl]-4-methylpyrrole-3-carboxylic acid
CID 53096025
2-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-1-ethyl-4-methylpyrrole-3-carboxylic acid
CID 53095958
N,2-bis(3,4-dimethylphenyl)acetamide
CID 2600237
2-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanylacetate
CID 6952062
2-[2-[(3-chlorophenyl)methylamino]-2-oxoethyl]-1-ethyl-4-methylpyrrole-3-carboxylic acid
CID 53096040
ethyl 4-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanyl-3-oxobutanoate
CID 28697785
N-(3,4-dimethylphenyl)-2-pyridin-4-ylacetamide
CID 110697303
3-[[2-(3,4-dimethylanilino)-2-oxoethyl]amino]propanoic acid
CID 43466525
2-(4-bromophenyl)-N-(3,4-dimethylphenyl)acetamide
CID 2268328
2-(butylamino)-N-(3,4-dimethylphenyl)acetamide
CID 54815382
2-(3,4-dichlorophenyl)-N-(3,4-dimethylphenyl)acetamide
CID 8743954

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,4-dimethylanilino)-2-oxoethyl]-1-ethyl-4-methylpyrrole-3-carboxylic acid?
The IUPAC name of 2-[2-(3,4-dimethylanilino)-2-oxoethyl]-1-ethyl-4-methylpyrrole-3-carboxylic acid (CID 53096066) is 2-[2-(3,4-dimethylanilino)-2-oxoethyl]-1-ethyl-4-methylpyrrole-3-carboxylic acid.
What is the SMILES notation for 2-[2-(3,4-dimethylanilino)-2-oxoethyl]-1-ethyl-4-methylpyrrole-3-carboxylic acid?
The canonical SMILES for 2-[2-(3,4-dimethylanilino)-2-oxoethyl]-1-ethyl-4-methylpyrrole-3-carboxylic acid is CCn1cc(C)c(C(=O)O)c1CC(=O)Nc1ccc(C)c(C)c1.
What is the InChIKey of 2-[2-(3,4-dimethylanilino)-2-oxoethyl]-1-ethyl-4-methylpyrrole-3-carboxylic acid?
The InChIKey is QFJHDOHGZRIEEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O3/c1-5-20-10-13(4)17(18(22)23)15(20)9-16(21)19-14-7-6-11(2)12(3)8-14/h6-8,10H,5,9H2,1-4H3,(H,19,21)(H,22,23).
What are the key properties of 2-[2-(3,4-dimethylanilino)-2-oxoethyl]-1-ethyl-4-methylpyrrole-3-carboxylic acid?
2-[2-(3,4-dimethylanilino)-2-oxoethyl]-1-ethyl-4-methylpyrrole-3-carboxylic acid has a molecular weight of 314.39 g/mol, XLogP of 3.31, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,4-dimethylanilino)-2-oxoethyl]-1-ethyl-4-methylpyrrole-3-carboxylic acid is sourced from PubChem (CID 53096066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).