methyl 5-acetyl-2-[2-(N,4-dimethylanilino)-2-oxoethyl]-4-methyl-1H-pyrrole-3-carboxylate

C19H22N2O4 — CID 60621816

IUPACmethyl 5-acetyl-2-[2-(N,4-dimethylanilino)-2-oxoethyl]-4-methyl-1H-pyrrole-3-carboxylate
SMILESCOC(=O)c1c(CC(=O)N(C)c2ccc(C)cc2)[nH]c(C(C)=O)c1C
InChIInChI=1S/C19H22N2O4/c1-11-6-8-14(9-7-11)21(4)16(23)10-15-17(19(24)25-5)12(2)18(20-15)13(3)22/h6-9,20H,10H2,1-5H3
InChIKeySKYPDCJMKZLEFH-UHFFFAOYSA-N
MW342.40 g/mol
LogP2.83
Rot. Bonds5

About methyl 5-acetyl-2-[2-(N,4-dimethylanilino)-2-oxoethyl]-4-methyl-1H-pyrrole-3-carboxylate

methyl 5-acetyl-2-[2-(N,4-dimethylanilino)-2-oxoethyl]-4-methyl-1H-pyrrole-3-carboxylate (PubChem CID 60621816) has the molecular formula C19H22N2O4 and a molecular weight of 342.40 g/mol. Its IUPAC name is methyl 5-acetyl-2-[2-(N,4-dimethylanilino)-2-oxoethyl]-4-methyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-acetyl-2-[2-(N,4-dimethylanilino)-2-oxoethyl]-4-methyl-1H-pyrrole-3-carboxylate
PubChem CID60621816
Molecular FormulaC19H22N2O4
Molecular Weight342.40 g/mol
Exact Mass342.16
IUPAC Namemethyl 5-acetyl-2-[2-(N,4-dimethylanilino)-2-oxoethyl]-4-methyl-1H-pyrrole-3-carboxylate
SMILESCOC(=O)c1c(CC(=O)N(C)c2ccc(C)cc2)[nH]c(C(C)=O)c1C
InChIInChI=1S/C19H22N2O4/c1-11-6-8-14(9-7-11)21(4)16(23)10-15-17(19(24)25-5)12(2)18(20-15)13(3)22/h6-9,20H,10H2,1-5H3
InChIKeySKYPDCJMKZLEFH-UHFFFAOYSA-N
XLogP2.83
TPSA79.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 5-acetyl-2-[2-[1-(4-chlorophenyl)ethyl-methylamino]-2-oxoethyl]-4-methyl-1H-pyrrole-3-carboxylate
CID 134004695
methyl 5-acetyl-2-[2-[1-(2-fluorophenyl)ethyl-methylamino]-2-oxoethyl]-4-methyl-1H-pyrrole-3-carboxylate
CID 86926289
methyl 5-acetyl-2-[2-[cyclopentyl(ethyl)amino]-2-oxoethyl]-4-methyl-1H-pyrrole-3-carboxylate
CID 134060939
methyl 5-acetyl-2-[2-(2-fluoro-4-methylanilino)-2-oxoethyl]-4-methyl-1H-pyrrole-3-carboxylate
CID 51229788
methyl 5-acetyl-2-[2-(4-fluoroanilino)-2-oxoethyl]-4-methyl-1H-pyrrole-3-carboxylate
CID 17481500
methyl 5-acetyl-2-[2-(4-bromoanilino)-2-oxoethyl]-4-methyl-1H-pyrrole-3-carboxylate
CID 17476308
methyl 5-acetyl-2-[2-(azetidin-1-yl)-2-oxoethyl]-4-methyl-1H-pyrrole-3-carboxylate
CID 56810236
methyl 5-acetyl-4-methyl-2-[2-(3-methylbutan-2-ylamino)-2-oxoethyl]-1H-pyrrole-3-carboxylate
CID 51265343
methyl 5-acetyl-4-methyl-2-[2-[4-[methyl(propan-2-yl)sulfamoyl]anilino]-2-oxoethyl]-1H-pyrrole-3-carboxylate
CID 55407204
methyl 5-acetyl-2-[2-(2-chloroanilino)-2-oxoethyl]-4-methyl-1H-pyrrole-3-carboxylate
CID 17445737
methyl 5-acetyl-2-[2-(3,5-difluoroanilino)-2-oxoethyl]-4-methyl-1H-pyrrole-3-carboxylate
CID 51269877
methyl 5-acetyl-2-[2-[(2-amino-2-oxo-1-phenylethyl)amino]-2-oxoethyl]-4-methyl-1H-pyrrole-3-carboxylate
CID 55492124

Frequently Asked Questions

What is the IUPAC name of methyl 5-acetyl-2-[2-(N,4-dimethylanilino)-2-oxoethyl]-4-methyl-1H-pyrrole-3-carboxylate?
The IUPAC name of methyl 5-acetyl-2-[2-(N,4-dimethylanilino)-2-oxoethyl]-4-methyl-1H-pyrrole-3-carboxylate (CID 60621816) is methyl 5-acetyl-2-[2-(N,4-dimethylanilino)-2-oxoethyl]-4-methyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for methyl 5-acetyl-2-[2-(N,4-dimethylanilino)-2-oxoethyl]-4-methyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for methyl 5-acetyl-2-[2-(N,4-dimethylanilino)-2-oxoethyl]-4-methyl-1H-pyrrole-3-carboxylate is COC(=O)c1c(CC(=O)N(C)c2ccc(C)cc2)[nH]c(C(C)=O)c1C.
What is the InChIKey of methyl 5-acetyl-2-[2-(N,4-dimethylanilino)-2-oxoethyl]-4-methyl-1H-pyrrole-3-carboxylate?
The InChIKey is SKYPDCJMKZLEFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O4/c1-11-6-8-14(9-7-11)21(4)16(23)10-15-17(19(24)25-5)12(2)18(20-15)13(3)22/h6-9,20H,10H2,1-5H3.
What are the key properties of methyl 5-acetyl-2-[2-(N,4-dimethylanilino)-2-oxoethyl]-4-methyl-1H-pyrrole-3-carboxylate?
methyl 5-acetyl-2-[2-(N,4-dimethylanilino)-2-oxoethyl]-4-methyl-1H-pyrrole-3-carboxylate has a molecular weight of 342.40 g/mol, XLogP of 2.83, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-acetyl-2-[2-(N,4-dimethylanilino)-2-oxoethyl]-4-methyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 60621816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).