[2-oxo-2-(3-phenylpropylamino)ethyl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate

C24H26N2O3 — CID 2091356

IUPAC[2-oxo-2-(3-phenylpropylamino)ethyl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate
SMILESCc1cc(C(=O)OCC(=O)NCCCc2ccccc2)c(C)n1-c1ccccc1
InChIInChI=1S/C24H26N2O3/c1-18-16-22(19(2)26(18)21-13-7-4-8-14-21)24(28)29-17-23(27)25-15-9-12-20-10-5-3-6-11-20/h3-8,10-11,13-14,16H,9,12,15,17H2,1-2H3,(H,25,27)
InChIKeyLXFHYCFSNTWPNG-UHFFFAOYSA-N
MW390.48 g/mol
LogP4.00
Rot. Bonds8

About [2-oxo-2-(3-phenylpropylamino)ethyl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate

[2-oxo-2-(3-phenylpropylamino)ethyl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate (PubChem CID 2091356) has the molecular formula C24H26N2O3 and a molecular weight of 390.48 g/mol. Its IUPAC name is [2-oxo-2-(3-phenylpropylamino)ethyl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(3-phenylpropylamino)ethyl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate
PubChem CID2091356
Molecular FormulaC24H26N2O3
Molecular Weight390.48 g/mol
Exact Mass390.19
IUPAC Name[2-oxo-2-(3-phenylpropylamino)ethyl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate
SMILESCc1cc(C(=O)OCC(=O)NCCCc2ccccc2)c(C)n1-c1ccccc1
InChIInChI=1S/C24H26N2O3/c1-18-16-22(19(2)26(18)21-13-7-4-8-14-21)24(28)29-17-23(27)25-15-9-12-20-10-5-3-6-11-20/h3-8,10-11,13-14,16H,9,12,15,17H2,1-2H3,(H,25,27)
InChIKeyLXFHYCFSNTWPNG-UHFFFAOYSA-N
XLogP4.00
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.48
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-[2-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate
CID 2436140
1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-(3-phenylpropylamino)ethanone
CID 110654758
[2-oxo-2-(propylamino)ethyl] 2,5-dimethyl-1-(4-methylphenyl)pyrrole-3-carboxylate
CID 2601105
[2-(furan-2-ylmethylamino)-2-oxoethyl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate
CID 2425711
[2-oxo-2-(3-phenylpropylamino)ethyl] 2-bromobenzoate
CID 2624058
[2-oxo-2-(3-phenylpropylamino)ethyl] 2,5-dimethylfuran-3-carboxylate
CID 2584947
[2-(ethylamino)-2-oxoethyl] 2,5-dimethyl-1-(4-methylphenyl)pyrrole-3-carboxylate
CID 2601093
[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate
CID 4853936
[2-[4-(dimethylamino)anilino]-2-oxoethyl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate
CID 8820589
methyl 2,5-dimethyl-1-phenylpyrrole-3-carboxylate
CID 14611450
[2-[4-(diethylamino)anilino]-2-oxoethyl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate
CID 23965523
[2-oxo-2-(4-sulfamoylanilino)ethyl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate
CID 2580836

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(3-phenylpropylamino)ethyl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate?
The IUPAC name of [2-oxo-2-(3-phenylpropylamino)ethyl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate (CID 2091356) is [2-oxo-2-(3-phenylpropylamino)ethyl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate.
What is the SMILES notation for [2-oxo-2-(3-phenylpropylamino)ethyl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate?
The canonical SMILES for [2-oxo-2-(3-phenylpropylamino)ethyl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate is Cc1cc(C(=O)OCC(=O)NCCCc2ccccc2)c(C)n1-c1ccccc1.
What is the InChIKey of [2-oxo-2-(3-phenylpropylamino)ethyl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate?
The InChIKey is LXFHYCFSNTWPNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O3/c1-18-16-22(19(2)26(18)21-13-7-4-8-14-21)24(28)29-17-23(27)25-15-9-12-20-10-5-3-6-11-20/h3-8,10-11,13-14,16H,9,12,15,17H2,1-2H3,(H,25,27).
What are the key properties of [2-oxo-2-(3-phenylpropylamino)ethyl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate?
[2-oxo-2-(3-phenylpropylamino)ethyl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate has a molecular weight of 390.48 g/mol, XLogP of 4.00, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(3-phenylpropylamino)ethyl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate is sourced from PubChem (CID 2091356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).