[2-(3-acetylanilino)-2-oxo-1-phenylethyl] 2-benzamidoacetate

C25H22N2O5 — CID 4104729

IUPAC[2-(3-acetylanilino)-2-oxo-1-phenylethyl] 2-benzamidoacetate
SMILESCC(=O)c1cccc(NC(=O)C(OC(=O)CNC(=O)c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C25H22N2O5/c1-17(28)20-13-8-14-21(15-20)27-25(31)23(18-9-4-2-5-10-18)32-22(29)16-26-24(30)19-11-6-3-7-12-19/h2-15,23H,16H2,1H3,(H,26,30)(H,27,31)
InChIKeyBDKMPLUIKSQQMU-UHFFFAOYSA-N
MW430.46 g/mol
LogP3.54
Rot. Bonds8

About [2-(3-acetylanilino)-2-oxo-1-phenylethyl] 2-benzamidoacetate

[2-(3-acetylanilino)-2-oxo-1-phenylethyl] 2-benzamidoacetate (PubChem CID 4104729) has the molecular formula C25H22N2O5 and a molecular weight of 430.46 g/mol. Its IUPAC name is [2-(3-acetylanilino)-2-oxo-1-phenylethyl] 2-benzamidoacetate.

Molecular Properties

Compound Name[2-(3-acetylanilino)-2-oxo-1-phenylethyl] 2-benzamidoacetate
PubChem CID4104729
Molecular FormulaC25H22N2O5
Molecular Weight430.46 g/mol
Exact Mass430.15
IUPAC Name[2-(3-acetylanilino)-2-oxo-1-phenylethyl] 2-benzamidoacetate
SMILESCC(=O)c1cccc(NC(=O)C(OC(=O)CNC(=O)c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C25H22N2O5/c1-17(28)20-13-8-14-21(15-20)27-25(31)23(18-9-4-2-5-10-18)32-22(29)16-26-24(30)19-11-6-3-7-12-19/h2-15,23H,16H2,1H3,(H,26,30)(H,27,31)
InChIKeyBDKMPLUIKSQQMU-UHFFFAOYSA-N
XLogP3.54
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.46
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[(1S)-2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl] 2-benzamidoacetate
CID 2340275
[2-(3-acetylanilino)-2-oxo-1-phenylethyl] pentanoate
CID 16540185
[(1S)-2-(3-acetylanilino)-2-oxo-1-phenylethyl] 2-phenoxyacetate
CID 7980213
[2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 2-[(3-methylbenzoyl)amino]acetate
CID 16536891
[1-(3-acetylanilino)-1-oxopropan-2-yl] 2-[(4-tert-butylbenzoyl)amino]acetate
CID 42963490
[(2R)-1-(3-acetylanilino)-1-oxopropan-2-yl] 2-[(4-chlorobenzoyl)amino]acetate
CID 7878422
[(1S)-2-(4-methylanilino)-2-oxo-1-phenylethyl] 2-[(3-fluorobenzoyl)amino]acetate
CID 8662521
[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] 2-[(4-methoxybenzoyl)amino]acetate
CID 7831456
[(1S)-2-(3-acetylanilino)-2-oxo-1-phenylethyl] 2-(4-methoxyphenyl)acetate
CID 8011293
[2-(3-acetylanilino)-2-oxoethyl] 2-benzamidoacetate
CID 2625469
[(1S)-2-(3-acetylanilino)-2-oxo-1-phenylethyl] 3-hydroxybenzoate
CID 7789739
[(1S)-2-(3-acetylanilino)-2-oxo-1-phenylethyl] 4-bromobenzoate
CID 2342428

Frequently Asked Questions

What is the IUPAC name of [2-(3-acetylanilino)-2-oxo-1-phenylethyl] 2-benzamidoacetate?
The IUPAC name of [2-(3-acetylanilino)-2-oxo-1-phenylethyl] 2-benzamidoacetate (CID 4104729) is [2-(3-acetylanilino)-2-oxo-1-phenylethyl] 2-benzamidoacetate.
What is the SMILES notation for [2-(3-acetylanilino)-2-oxo-1-phenylethyl] 2-benzamidoacetate?
The canonical SMILES for [2-(3-acetylanilino)-2-oxo-1-phenylethyl] 2-benzamidoacetate is CC(=O)c1cccc(NC(=O)C(OC(=O)CNC(=O)c2ccccc2)c2ccccc2)c1.
What is the InChIKey of [2-(3-acetylanilino)-2-oxo-1-phenylethyl] 2-benzamidoacetate?
The InChIKey is BDKMPLUIKSQQMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N2O5/c1-17(28)20-13-8-14-21(15-20)27-25(31)23(18-9-4-2-5-10-18)32-22(29)16-26-24(30)19-11-6-3-7-12-19/h2-15,23H,16H2,1H3,(H,26,30)(H,27,31).
What are the key properties of [2-(3-acetylanilino)-2-oxo-1-phenylethyl] 2-benzamidoacetate?
[2-(3-acetylanilino)-2-oxo-1-phenylethyl] 2-benzamidoacetate has a molecular weight of 430.46 g/mol, XLogP of 3.54, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-acetylanilino)-2-oxo-1-phenylethyl] 2-benzamidoacetate is sourced from PubChem (CID 4104729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).