[2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 4-(2-oxopyrrolidin-1-yl)benzoate

C27H26N2O4 — CID 55321502

IUPAC[2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 4-(2-oxopyrrolidin-1-yl)benzoate
SMILESCc1ccc(C)c(NC(=O)C(OC(=O)c2ccc(N3CCCC3=O)cc2)c2ccccc2)c1
InChIInChI=1S/C27H26N2O4/c1-18-10-11-19(2)23(17-18)28-26(31)25(20-7-4-3-5-8-20)33-27(32)21-12-14-22(15-13-21)29-16-6-9-24(29)30/h3-5,7-8,10-15,17,25H,6,9,16H2,1-2H3,(H,28,31)
InChIKeyVCBUOPALNUYTPH-UHFFFAOYSA-N
MW442.52 g/mol
LogP4.97
Rot. Bonds6

About [2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 4-(2-oxopyrrolidin-1-yl)benzoate

[2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 4-(2-oxopyrrolidin-1-yl)benzoate (PubChem CID 55321502) has the molecular formula C27H26N2O4 and a molecular weight of 442.52 g/mol. Its IUPAC name is [2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 4-(2-oxopyrrolidin-1-yl)benzoate.

Molecular Properties

Compound Name[2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 4-(2-oxopyrrolidin-1-yl)benzoate
PubChem CID55321502
Molecular FormulaC27H26N2O4
Molecular Weight442.52 g/mol
Exact Mass442.19
IUPAC Name[2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 4-(2-oxopyrrolidin-1-yl)benzoate
SMILESCc1ccc(C)c(NC(=O)C(OC(=O)c2ccc(N3CCCC3=O)cc2)c2ccccc2)c1
InChIInChI=1S/C27H26N2O4/c1-18-10-11-19(2)23(17-18)28-26(31)25(20-7-4-3-5-8-20)33-27(32)21-12-14-22(15-13-21)29-16-6-9-24(29)30/h3-5,7-8,10-15,17,25H,6,9,16H2,1-2H3,(H,28,31)
InChIKeyVCBUOPALNUYTPH-UHFFFAOYSA-N
XLogP4.97
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.52
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-N-(2,5-dimethylphenyl)-2-[4-(2-oxopyrrolidin-1-yl)anilino]-2-phenylacetamide
CID 8967220
[(1R)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 4-(hydroxymethyl)benzoate
CID 2537758
[(1S)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 4-(azepan-1-ylsulfonyl)benzoate
CID 2497329
[(1R)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 1-oxidopyridin-1-ium-4-carboxylate
CID 8791714
[2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 3,5-diacetamidobenzoate
CID 42967572
N-(2,5-dimethylphenyl)-4-(2-oxopiperidin-1-yl)benzamide
CID 36675659
(2R)-N-(2,5-dimethylphenyl)-2-[4-(2-oxopyrrolidin-1-yl)anilino]propanamide
CID 25376489
[2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] furan-3-carboxylate
CID 46648968
[(1S)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 3-hydroxybenzoate
CID 7478355
[2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 4-(difluoromethylsulfonyl)benzoate
CID 16513203
[(2R)-1-oxo-1-[[(2R)-2-phenylpropyl]amino]propan-2-yl] 4-(2-oxopyrrolidin-1-yl)benzoate
CID 7952821
[2-(4-methylanilino)-2-oxo-1-phenylethyl] 2-[4-(2-oxopyrrolidin-1-yl)phenyl]acetate
CID 46659550

Frequently Asked Questions

What is the IUPAC name of [2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 4-(2-oxopyrrolidin-1-yl)benzoate?
The IUPAC name of [2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 4-(2-oxopyrrolidin-1-yl)benzoate (CID 55321502) is [2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 4-(2-oxopyrrolidin-1-yl)benzoate.
What is the SMILES notation for [2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 4-(2-oxopyrrolidin-1-yl)benzoate?
The canonical SMILES for [2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 4-(2-oxopyrrolidin-1-yl)benzoate is Cc1ccc(C)c(NC(=O)C(OC(=O)c2ccc(N3CCCC3=O)cc2)c2ccccc2)c1.
What is the InChIKey of [2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 4-(2-oxopyrrolidin-1-yl)benzoate?
The InChIKey is VCBUOPALNUYTPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N2O4/c1-18-10-11-19(2)23(17-18)28-26(31)25(20-7-4-3-5-8-20)33-27(32)21-12-14-22(15-13-21)29-16-6-9-24(29)30/h3-5,7-8,10-15,17,25H,6,9,16H2,1-2H3,(H,28,31).
What are the key properties of [2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 4-(2-oxopyrrolidin-1-yl)benzoate?
[2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 4-(2-oxopyrrolidin-1-yl)benzoate has a molecular weight of 442.52 g/mol, XLogP of 4.97, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 4-(2-oxopyrrolidin-1-yl)benzoate is sourced from PubChem (CID 55321502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).