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

C18H22N2O5 — CID 53095950

IUPAC2-[2-(3,4-dimethoxyanilino)-2-oxoethyl]-1-ethyl-4-methylpyrrole-3-carboxylic acid
SMILESCCn1cc(C)c(C(=O)O)c1CC(=O)Nc1ccc(OC)c(OC)c1
InChIInChI=1S/C18H22N2O5/c1-5-20-10-11(2)17(18(22)23)13(20)9-16(21)19-12-6-7-14(24-3)15(8-12)25-4/h6-8,10H,5,9H2,1-4H3,(H,19,21)(H,22,23)
InChIKeyFXBYRKAWPJAIHW-UHFFFAOYSA-N
MW346.38 g/mol
LogP2.71
Rot. Bonds7

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

2-[2-(3,4-dimethoxyanilino)-2-oxoethyl]-1-ethyl-4-methylpyrrole-3-carboxylic acid (PubChem CID 53095950) has the molecular formula C18H22N2O5 and a molecular weight of 346.38 g/mol. Its IUPAC name is 2-[2-(3,4-dimethoxyanilino)-2-oxoethyl]-1-ethyl-4-methylpyrrole-3-carboxylic acid.

Molecular Properties

Compound Name2-[2-(3,4-dimethoxyanilino)-2-oxoethyl]-1-ethyl-4-methylpyrrole-3-carboxylic acid
PubChem CID53095950
Molecular FormulaC18H22N2O5
Molecular Weight346.38 g/mol
Exact Mass346.15
IUPAC Name2-[2-(3,4-dimethoxyanilino)-2-oxoethyl]-1-ethyl-4-methylpyrrole-3-carboxylic acid
SMILESCCn1cc(C)c(C(=O)O)c1CC(=O)Nc1ccc(OC)c(OC)c1
InChIInChI=1S/C18H22N2O5/c1-5-20-10-11(2)17(18(22)23)13(20)9-16(21)19-12-6-7-14(24-3)15(8-12)25-4/h6-8,10H,5,9H2,1-4H3,(H,19,21)(H,22,23)
InChIKeyFXBYRKAWPJAIHW-UHFFFAOYSA-N
XLogP2.71
TPSA89.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.38
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-(3,4-dimethylanilino)-2-oxoethyl]-1-ethyl-4-methylpyrrole-3-carboxylic acid
CID 53096066
2-[2-(3,4-dimethoxyanilino)-2-oxoethyl]sulfanyl-N-(4-methylphenyl)acetamide
CID 9458010
N,N'-bis(3,4-dimethoxyphenyl)propanediamide
CID 21232287
N-(3,4-dimethoxyphenyl)-2-(2,4-dimethylphenyl)acetamide
CID 100756178
2-[2-(3,4-dimethoxyanilino)-2-oxoethyl]sulfanyl-N-(4-ethylphenyl)acetamide
CID 7731832
N-(3,4-dimethoxyphenyl)-3-hydroxypropanamide
CID 94259640
N-(3,4-dimethoxyphenyl)-2-(3-methylphenyl)acetamide
CID 9497409
2-(4-bromophenyl)-N-(3,4-dimethoxyphenyl)acetamide
CID 2682877
N-(3,4-dimethoxyphenyl)-2-(2,4-dimethylphenyl)sulfanylacetamide
CID 2708642
2-[2-[(3-chlorophenyl)methylamino]-2-oxoethyl]-1-ethyl-4-methylpyrrole-3-carboxylic acid
CID 53096040
4-[[2-(3,4-dimethoxyphenyl)acetyl]amino]benzoic acid
CID 2738551
N-(3,4-dimethoxyphenyl)-2-(1H-pyrrol-3-yl)acetamide
CID 110769222

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,4-dimethoxyanilino)-2-oxoethyl]-1-ethyl-4-methylpyrrole-3-carboxylic acid?
The IUPAC name of 2-[2-(3,4-dimethoxyanilino)-2-oxoethyl]-1-ethyl-4-methylpyrrole-3-carboxylic acid (CID 53095950) is 2-[2-(3,4-dimethoxyanilino)-2-oxoethyl]-1-ethyl-4-methylpyrrole-3-carboxylic acid.
What is the SMILES notation for 2-[2-(3,4-dimethoxyanilino)-2-oxoethyl]-1-ethyl-4-methylpyrrole-3-carboxylic acid?
The canonical SMILES for 2-[2-(3,4-dimethoxyanilino)-2-oxoethyl]-1-ethyl-4-methylpyrrole-3-carboxylic acid is CCn1cc(C)c(C(=O)O)c1CC(=O)Nc1ccc(OC)c(OC)c1.
What is the InChIKey of 2-[2-(3,4-dimethoxyanilino)-2-oxoethyl]-1-ethyl-4-methylpyrrole-3-carboxylic acid?
The InChIKey is FXBYRKAWPJAIHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O5/c1-5-20-10-11(2)17(18(22)23)13(20)9-16(21)19-12-6-7-14(24-3)15(8-12)25-4/h6-8,10H,5,9H2,1-4H3,(H,19,21)(H,22,23).
What are the key properties of 2-[2-(3,4-dimethoxyanilino)-2-oxoethyl]-1-ethyl-4-methylpyrrole-3-carboxylic acid?
2-[2-(3,4-dimethoxyanilino)-2-oxoethyl]-1-ethyl-4-methylpyrrole-3-carboxylic acid has a molecular weight of 346.38 g/mol, XLogP of 2.71, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,4-dimethoxyanilino)-2-oxoethyl]-1-ethyl-4-methylpyrrole-3-carboxylic acid is sourced from PubChem (CID 53095950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).