ethyl 4-[3-(3-methoxyanilino)-2,5-dioxo-4-phenylpyrrol-1-yl]piperidine-1-carboxylate

C25H27N3O5 — CID 110594032

IUPACethyl 4-[3-(3-methoxyanilino)-2,5-dioxo-4-phenylpyrrol-1-yl]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N2C(=O)C(Nc3cccc(OC)c3)=C(c3ccccc3)C2=O)CC1
InChIInChI=1S/C25H27N3O5/c1-3-33-25(31)27-14-12-19(13-15-27)28-23(29)21(17-8-5-4-6-9-17)22(24(28)30)26-18-10-7-11-20(16-18)32-2/h4-11,16,19,26H,3,12-15H2,1-2H3
InChIKeyYXNSNTXLRJVCTL-UHFFFAOYSA-N
MW449.51 g/mol
LogP3.51
Rot. Bonds6

About ethyl 4-[3-(3-methoxyanilino)-2,5-dioxo-4-phenylpyrrol-1-yl]piperidine-1-carboxylate

ethyl 4-[3-(3-methoxyanilino)-2,5-dioxo-4-phenylpyrrol-1-yl]piperidine-1-carboxylate (PubChem CID 110594032) has the molecular formula C25H27N3O5 and a molecular weight of 449.51 g/mol. Its IUPAC name is ethyl 4-[3-(3-methoxyanilino)-2,5-dioxo-4-phenylpyrrol-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[3-(3-methoxyanilino)-2,5-dioxo-4-phenylpyrrol-1-yl]piperidine-1-carboxylate
PubChem CID110594032
Molecular FormulaC25H27N3O5
Molecular Weight449.51 g/mol
Exact Mass449.20
IUPAC Nameethyl 4-[3-(3-methoxyanilino)-2,5-dioxo-4-phenylpyrrol-1-yl]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N2C(=O)C(Nc3cccc(OC)c3)=C(c3ccccc3)C2=O)CC1
InChIInChI=1S/C25H27N3O5/c1-3-33-25(31)27-14-12-19(13-15-27)28-23(29)21(17-8-5-4-6-9-17)22(24(28)30)26-18-10-7-11-20(16-18)32-2/h4-11,16,19,26H,3,12-15H2,1-2H3
InChIKeyYXNSNTXLRJVCTL-UHFFFAOYSA-N
XLogP3.51
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.51
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-[[2-(3-methoxyanilino)acetyl]amino]piperidine-1-carboxylate
CID 109003753
ethyl 4-[[2-(3-methoxyanilino)-2-oxoethyl]amino]piperidine-1-carboxylate
CID 109003643
ethyl 4-[3-(3,4-dimethoxyphenyl)-4-hydroxy-2,5-dioxopyrrol-1-yl]piperidine-1-carboxylate
CID 110581425
3-(3-methoxyanilino)-1-(2-methylpropyl)-4-phenylpyrrole-2,5-dione
CID 110594768
ethyl 4-[2-(3-methoxyanilino)acetyl]piperazine-1-carboxylate
CID 109003882
ethyl 4-[3-(4-fluorophenyl)-4-(N-methylanilino)-2,5-dioxopyrrol-1-yl]piperidine-1-carboxylate
CID 110543056
ethyl 4-[3-(2,3-dimethylanilino)-2,5-dioxo-4-thiophen-2-ylpyrrol-1-yl]piperidine-1-carboxylate
CID 110590386
3-(3-methoxyanilino)-4-phenyl-1-(2-phenylethyl)pyrrole-2,5-dione
CID 110594168
ethyl 4-[[6-(3-methoxyanilino)pyrimidine-4-carbonyl]amino]piperidine-1-carboxylate
CID 109352783
1-(3-fluorophenyl)-3-(3-methoxyanilino)-4-phenylpyrrole-2,5-dione
CID 110594991
3-(3-methoxyanilino)-1-(3-methoxyphenyl)-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110600222
3-(3-methoxyanilino)-4-phenyl-1-[4-(trifluoromethyl)phenyl]pyrrole-2,5-dione
CID 110596141

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-(3-methoxyanilino)-2,5-dioxo-4-phenylpyrrol-1-yl]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[3-(3-methoxyanilino)-2,5-dioxo-4-phenylpyrrol-1-yl]piperidine-1-carboxylate (CID 110594032) is ethyl 4-[3-(3-methoxyanilino)-2,5-dioxo-4-phenylpyrrol-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[3-(3-methoxyanilino)-2,5-dioxo-4-phenylpyrrol-1-yl]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[3-(3-methoxyanilino)-2,5-dioxo-4-phenylpyrrol-1-yl]piperidine-1-carboxylate is CCOC(=O)N1CCC(N2C(=O)C(Nc3cccc(OC)c3)=C(c3ccccc3)C2=O)CC1.
What is the InChIKey of ethyl 4-[3-(3-methoxyanilino)-2,5-dioxo-4-phenylpyrrol-1-yl]piperidine-1-carboxylate?
The InChIKey is YXNSNTXLRJVCTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O5/c1-3-33-25(31)27-14-12-19(13-15-27)28-23(29)21(17-8-5-4-6-9-17)22(24(28)30)26-18-10-7-11-20(16-18)32-2/h4-11,16,19,26H,3,12-15H2,1-2H3.
What are the key properties of ethyl 4-[3-(3-methoxyanilino)-2,5-dioxo-4-phenylpyrrol-1-yl]piperidine-1-carboxylate?
ethyl 4-[3-(3-methoxyanilino)-2,5-dioxo-4-phenylpyrrol-1-yl]piperidine-1-carboxylate has a molecular weight of 449.51 g/mol, XLogP of 3.51, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-(3-methoxyanilino)-2,5-dioxo-4-phenylpyrrol-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 110594032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).