[2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 3,5-diacetamidobenzoate

C27H27N3O5 — CID 42967572

IUPAC[2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 3,5-diacetamidobenzoate
SMILESCC(=O)Nc1cc(NC(C)=O)cc(C(=O)OC(C(=O)Nc2cc(C)ccc2C)c2ccccc2)c1
InChIInChI=1S/C27H27N3O5/c1-16-10-11-17(2)24(12-16)30-26(33)25(20-8-6-5-7-9-20)35-27(34)21-13-22(28-18(3)31)15-23(14-21)29-19(4)32/h5-15,25H,1-4H3,(H,28,31)(H,29,32)(H,30,33)
InChIKeyNJKBTXDMCOUJGI-UHFFFAOYSA-N
MW473.53 g/mol
LogP4.76
Rot. Bonds7

About [2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 3,5-diacetamidobenzoate

[2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 3,5-diacetamidobenzoate (PubChem CID 42967572) has the molecular formula C27H27N3O5 and a molecular weight of 473.53 g/mol. Its IUPAC name is [2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 3,5-diacetamidobenzoate.

Molecular Properties

Compound Name[2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 3,5-diacetamidobenzoate
PubChem CID42967572
Molecular FormulaC27H27N3O5
Molecular Weight473.53 g/mol
Exact Mass473.20
IUPAC Name[2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 3,5-diacetamidobenzoate
SMILESCC(=O)Nc1cc(NC(C)=O)cc(C(=O)OC(C(=O)Nc2cc(C)ccc2C)c2ccccc2)c1
InChIInChI=1S/C27H27N3O5/c1-16-10-11-17(2)24(12-16)30-26(33)25(20-8-6-5-7-9-20)35-27(34)21-13-22(28-18(3)31)15-23(14-21)29-19(4)32/h5-15,25H,1-4H3,(H,28,31)(H,29,32)(H,30,33)
InChIKeyNJKBTXDMCOUJGI-UHFFFAOYSA-N
XLogP4.76
TPSA113.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.53
LogP ≤ 54.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze [2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 3,5-diacetamidobenzoate with MolForge

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Related Compounds

[(2R)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 3,5-diacetamidobenzoate
CID 35267830
[(1S)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 3-hydroxybenzoate
CID 7478355
[(1R)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 1-oxidopyridin-1-ium-4-carboxylate
CID 8791714
[(1R)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 4-(hydroxymethyl)benzoate
CID 2537758
[2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] furan-3-carboxylate
CID 46648968
[(1R)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 3-methyl-4-nitrobenzoate
CID 7759450
[(1S)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 3-(methoxymethyl)benzoate
CID 9064849
[2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 4-(difluoromethylsulfonyl)benzoate
CID 16513203
[(1S)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] furan-2-carboxylate
CID 7486663
[2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 4-(2-oxopyrrolidin-1-yl)benzoate
CID 55321502
[(1R)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 5-chloro-2-fluorobenzoate
CID 8620075
[(1S)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 4-chloro-3-sulfamoylbenzoate
CID 2714655

Frequently Asked Questions

What is the IUPAC name of [2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 3,5-diacetamidobenzoate?
The IUPAC name of [2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 3,5-diacetamidobenzoate (CID 42967572) is [2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 3,5-diacetamidobenzoate.
What is the SMILES notation for [2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 3,5-diacetamidobenzoate?
The canonical SMILES for [2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 3,5-diacetamidobenzoate is CC(=O)Nc1cc(NC(C)=O)cc(C(=O)OC(C(=O)Nc2cc(C)ccc2C)c2ccccc2)c1.
What is the InChIKey of [2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 3,5-diacetamidobenzoate?
The InChIKey is NJKBTXDMCOUJGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O5/c1-16-10-11-17(2)24(12-16)30-26(33)25(20-8-6-5-7-9-20)35-27(34)21-13-22(28-18(3)31)15-23(14-21)29-19(4)32/h5-15,25H,1-4H3,(H,28,31)(H,29,32)(H,30,33).
What are the key properties of [2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 3,5-diacetamidobenzoate?
[2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 3,5-diacetamidobenzoate has a molecular weight of 473.53 g/mol, XLogP of 4.76, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 3,5-diacetamidobenzoate is sourced from PubChem (CID 42967572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).