ethyl 4-[[3-(4-acetylanilino)-2,2-dimethyl-3-oxopropanoyl]amino]benzoate

C22H24N2O5 — CID 108969766

IUPACethyl 4-[[3-(4-acetylanilino)-2,2-dimethyl-3-oxopropanoyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)C(C)(C)C(=O)Nc2ccc(C(C)=O)cc2)cc1
InChIInChI=1S/C22H24N2O5/c1-5-29-19(26)16-8-12-18(13-9-16)24-21(28)22(3,4)20(27)23-17-10-6-15(7-11-17)14(2)25/h6-13H,5H2,1-4H3,(H,23,27)(H,24,28)
InChIKeyAGGAUTUWKLXKHW-UHFFFAOYSA-N
MW396.44 g/mol
LogP3.67
Rot. Bonds7

About ethyl 4-[[3-(4-acetylanilino)-2,2-dimethyl-3-oxopropanoyl]amino]benzoate

ethyl 4-[[3-(4-acetylanilino)-2,2-dimethyl-3-oxopropanoyl]amino]benzoate (PubChem CID 108969766) has the molecular formula C22H24N2O5 and a molecular weight of 396.44 g/mol. Its IUPAC name is ethyl 4-[[3-(4-acetylanilino)-2,2-dimethyl-3-oxopropanoyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[3-(4-acetylanilino)-2,2-dimethyl-3-oxopropanoyl]amino]benzoate
PubChem CID108969766
Molecular FormulaC22H24N2O5
Molecular Weight396.44 g/mol
Exact Mass396.17
IUPAC Nameethyl 4-[[3-(4-acetylanilino)-2,2-dimethyl-3-oxopropanoyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)C(C)(C)C(=O)Nc2ccc(C(C)=O)cc2)cc1
InChIInChI=1S/C22H24N2O5/c1-5-29-19(26)16-8-12-18(13-9-16)24-21(28)22(3,4)20(27)23-17-10-6-15(7-11-17)14(2)25/h6-13H,5H2,1-4H3,(H,23,27)(H,24,28)
InChIKeyAGGAUTUWKLXKHW-UHFFFAOYSA-N
XLogP3.67
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.44
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze ethyl 4-[[3-(4-acetylanilino)-2,2-dimethyl-3-oxopropanoyl]amino]benzoate with MolForge

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Related Compounds

ethyl 4-[[3-(4-ethylanilino)-2,2-dimethyl-3-oxopropanoyl]amino]benzoate
CID 108968302
methyl 4-[[3-(4-acetylanilino)-2,2-dimethyl-3-oxopropanoyl]amino]benzoate
CID 108969758
ethyl 4-[(4-acetylbenzoyl)amino]benzoate
CID 4687806
ethyl 4-[[2,2-dimethyl-3-oxo-3-(prop-2-enylamino)propanoyl]amino]benzoate
CID 108957736
ethyl 4-[(3-bromo-2,2-dimethylpropanoyl)amino]benzoate
CID 168817085
ethyl 4-[[3-[3-(dimethylamino)propylamino]-2,2-dimethyl-3-oxopropanoyl]amino]benzoate
CID 108960648
ethyl 4-[[2-[(4-acetylphenyl)carbamoyl]cyclopropanecarbonyl]amino]benzoate
CID 109143804
ethyl 4-(4-acetamidophenyl)benzoate
CID 134688952
ethyl 4-(3,3-dimethylbutanoylamino)benzoate
CID 4629358
4-[(4-ethoxycarbonylphenyl)carbamoylamino]benzoic acid
CID 69242497
N-(3-acetylphenyl)-N'-(4-acetylphenyl)-2,2-dimethylpropanediamide
CID 108969722
N-(4-acetylphenyl)-2,2-dimethyl-N'-propan-2-ylpropanediamide
CID 108957314

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[3-(4-acetylanilino)-2,2-dimethyl-3-oxopropanoyl]amino]benzoate?
The IUPAC name of ethyl 4-[[3-(4-acetylanilino)-2,2-dimethyl-3-oxopropanoyl]amino]benzoate (CID 108969766) is ethyl 4-[[3-(4-acetylanilino)-2,2-dimethyl-3-oxopropanoyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[3-(4-acetylanilino)-2,2-dimethyl-3-oxopropanoyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[3-(4-acetylanilino)-2,2-dimethyl-3-oxopropanoyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)C(C)(C)C(=O)Nc2ccc(C(C)=O)cc2)cc1.
What is the InChIKey of ethyl 4-[[3-(4-acetylanilino)-2,2-dimethyl-3-oxopropanoyl]amino]benzoate?
The InChIKey is AGGAUTUWKLXKHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O5/c1-5-29-19(26)16-8-12-18(13-9-16)24-21(28)22(3,4)20(27)23-17-10-6-15(7-11-17)14(2)25/h6-13H,5H2,1-4H3,(H,23,27)(H,24,28).
What are the key properties of ethyl 4-[[3-(4-acetylanilino)-2,2-dimethyl-3-oxopropanoyl]amino]benzoate?
ethyl 4-[[3-(4-acetylanilino)-2,2-dimethyl-3-oxopropanoyl]amino]benzoate has a molecular weight of 396.44 g/mol, XLogP of 3.67, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[3-(4-acetylanilino)-2,2-dimethyl-3-oxopropanoyl]amino]benzoate is sourced from PubChem (CID 108969766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).