[2-(2-ethyl-6-methylanilino)-2-oxoethyl] 2,5-dimethyl-1-(4-methylphenyl)pyrrole-3-carboxylate

C25H28N2O3 — CID 7175473

IUPAC[2-(2-ethyl-6-methylanilino)-2-oxoethyl] 2,5-dimethyl-1-(4-methylphenyl)pyrrole-3-carboxylate
SMILESCCc1cccc(C)c1NC(=O)COC(=O)c1cc(C)n(-c2ccc(C)cc2)c1C
InChIInChI=1S/C25H28N2O3/c1-6-20-9-7-8-17(3)24(20)26-23(28)15-30-25(29)22-14-18(4)27(19(22)5)21-12-10-16(2)11-13-21/h7-14H,6,15H2,1-5H3,(H,26,28)
InChIKeyRICDPRXNSCPRNI-UHFFFAOYSA-N
MW404.51 g/mol
LogP5.07
Rot. Bonds6

About [2-(2-ethyl-6-methylanilino)-2-oxoethyl] 2,5-dimethyl-1-(4-methylphenyl)pyrrole-3-carboxylate

[2-(2-ethyl-6-methylanilino)-2-oxoethyl] 2,5-dimethyl-1-(4-methylphenyl)pyrrole-3-carboxylate (PubChem CID 7175473) has the molecular formula C25H28N2O3 and a molecular weight of 404.51 g/mol. Its IUPAC name is [2-(2-ethyl-6-methylanilino)-2-oxoethyl] 2,5-dimethyl-1-(4-methylphenyl)pyrrole-3-carboxylate.

Molecular Properties

Compound Name[2-(2-ethyl-6-methylanilino)-2-oxoethyl] 2,5-dimethyl-1-(4-methylphenyl)pyrrole-3-carboxylate
PubChem CID7175473
Molecular FormulaC25H28N2O3
Molecular Weight404.51 g/mol
Exact Mass404.21
IUPAC Name[2-(2-ethyl-6-methylanilino)-2-oxoethyl] 2,5-dimethyl-1-(4-methylphenyl)pyrrole-3-carboxylate
SMILESCCc1cccc(C)c1NC(=O)COC(=O)c1cc(C)n(-c2ccc(C)cc2)c1C
InChIInChI=1S/C25H28N2O3/c1-6-20-9-7-8-17(3)24(20)26-23(28)15-30-25(29)22-14-18(4)27(19(22)5)21-12-10-16(2)11-13-21/h7-14H,6,15H2,1-5H3,(H,26,28)
InChIKeyRICDPRXNSCPRNI-UHFFFAOYSA-N
XLogP5.07
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.51
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Related Compounds

[2-(ethylamino)-2-oxoethyl] 2,5-dimethyl-1-(4-methylphenyl)pyrrole-3-carboxylate
CID 2601093
[2-(2,6-diethylanilino)-2-oxoethyl] 2,5-dimethylbenzoate
CID 7747216
[2-oxo-2-(propylamino)ethyl] 2,5-dimethyl-1-(4-methylphenyl)pyrrole-3-carboxylate
CID 2601105
[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2,5-dimethyl-1-(4-methylphenyl)pyrrole-3-carboxylate
CID 7175456
[2-(2-ethyl-6-methylanilino)-2-oxoethyl] acetate
CID 2109366
[2-(2-ethyl-6-methylanilino)-2-oxoethyl] 4-(hydroxymethyl)benzoate
CID 2636706
[2-oxo-2-[2-(thiophene-2-carbonyl)hydrazinyl]ethyl] 2,5-dimethyl-1-(4-methylphenyl)pyrrole-3-carboxylate
CID 18292589
[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate
CID 4853936
[2-[4-(diethylamino)anilino]-2-oxoethyl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate
CID 23965523
[2-(2,6-diethylanilino)-2-oxoethyl] 1-(furan-2-ylmethyl)-2,5-dimethylpyrrole-3-carboxylate
CID 8731638
N-(2-ethyl-6-methylphenyl)-2-[4-(4-methylphenyl)phenoxy]acetamide
CID 19172373
[2-(2-ethyl-6-methylanilino)-2-oxoethyl] 2-chloro-5-nitrobenzoate
CID 2700954

Frequently Asked Questions

What is the IUPAC name of [2-(2-ethyl-6-methylanilino)-2-oxoethyl] 2,5-dimethyl-1-(4-methylphenyl)pyrrole-3-carboxylate?
The IUPAC name of [2-(2-ethyl-6-methylanilino)-2-oxoethyl] 2,5-dimethyl-1-(4-methylphenyl)pyrrole-3-carboxylate (CID 7175473) is [2-(2-ethyl-6-methylanilino)-2-oxoethyl] 2,5-dimethyl-1-(4-methylphenyl)pyrrole-3-carboxylate.
What is the SMILES notation for [2-(2-ethyl-6-methylanilino)-2-oxoethyl] 2,5-dimethyl-1-(4-methylphenyl)pyrrole-3-carboxylate?
The canonical SMILES for [2-(2-ethyl-6-methylanilino)-2-oxoethyl] 2,5-dimethyl-1-(4-methylphenyl)pyrrole-3-carboxylate is CCc1cccc(C)c1NC(=O)COC(=O)c1cc(C)n(-c2ccc(C)cc2)c1C.
What is the InChIKey of [2-(2-ethyl-6-methylanilino)-2-oxoethyl] 2,5-dimethyl-1-(4-methylphenyl)pyrrole-3-carboxylate?
The InChIKey is RICDPRXNSCPRNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O3/c1-6-20-9-7-8-17(3)24(20)26-23(28)15-30-25(29)22-14-18(4)27(19(22)5)21-12-10-16(2)11-13-21/h7-14H,6,15H2,1-5H3,(H,26,28).
What are the key properties of [2-(2-ethyl-6-methylanilino)-2-oxoethyl] 2,5-dimethyl-1-(4-methylphenyl)pyrrole-3-carboxylate?
[2-(2-ethyl-6-methylanilino)-2-oxoethyl] 2,5-dimethyl-1-(4-methylphenyl)pyrrole-3-carboxylate has a molecular weight of 404.51 g/mol, XLogP of 5.07, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-ethyl-6-methylanilino)-2-oxoethyl] 2,5-dimethyl-1-(4-methylphenyl)pyrrole-3-carboxylate is sourced from PubChem (CID 7175473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).