ethyl 4-[acetyl-[3-oxo-3-(2-propan-2-ylanilino)propyl]amino]benzoate

C23H28N2O4 — CID 113133362

IUPACethyl 4-[acetyl-[3-oxo-3-(2-propan-2-ylanilino)propyl]amino]benzoate
SMILESCCOC(=O)c1ccc(N(CCC(=O)Nc2ccccc2C(C)C)C(C)=O)cc1
InChIInChI=1S/C23H28N2O4/c1-5-29-23(28)18-10-12-19(13-11-18)25(17(4)26)15-14-22(27)24-21-9-7-6-8-20(21)16(2)3/h6-13,16H,5,14-15H2,1-4H3,(H,24,27)
InChIKeyOLSXQKSVVIWFOB-UHFFFAOYSA-N
MW396.49 g/mol
LogP4.37
Rot. Bonds8

About ethyl 4-[acetyl-[3-oxo-3-(2-propan-2-ylanilino)propyl]amino]benzoate

ethyl 4-[acetyl-[3-oxo-3-(2-propan-2-ylanilino)propyl]amino]benzoate (PubChem CID 113133362) has the molecular formula C23H28N2O4 and a molecular weight of 396.49 g/mol. Its IUPAC name is ethyl 4-[acetyl-[3-oxo-3-(2-propan-2-ylanilino)propyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[acetyl-[3-oxo-3-(2-propan-2-ylanilino)propyl]amino]benzoate
PubChem CID113133362
Molecular FormulaC23H28N2O4
Molecular Weight396.49 g/mol
Exact Mass396.20
IUPAC Nameethyl 4-[acetyl-[3-oxo-3-(2-propan-2-ylanilino)propyl]amino]benzoate
SMILESCCOC(=O)c1ccc(N(CCC(=O)Nc2ccccc2C(C)C)C(C)=O)cc1
InChIInChI=1S/C23H28N2O4/c1-5-29-23(28)18-10-12-19(13-11-18)25(17(4)26)15-14-22(27)24-21-9-7-6-8-20(21)16(2)3/h6-13,16H,5,14-15H2,1-4H3,(H,24,27)
InChIKeyOLSXQKSVVIWFOB-UHFFFAOYSA-N
XLogP4.37
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[N-acetyl-4-(diethylamino)anilino]-N-(2-propan-2-ylphenyl)propanamide
CID 113131897
ethyl 4-[acetyl-[3-(2,6-dimethylanilino)-3-oxopropyl]amino]benzoate
CID 113133356
3-(N-acetyl-3-chloro-4-methylanilino)-N-(2-propan-2-ylphenyl)propanamide
CID 113128043
ethyl 4-[[3-oxo-3-(2-propan-2-ylanilino)propanoyl]amino]benzoate
CID 108954315
ethyl 2-[3-(N-acetyl-4-ethylanilino)propanoylamino]benzoate
CID 113125489
ethyl 4-[acetyl-[3-(2,4-difluoroanilino)-3-oxopropyl]amino]benzoate
CID 113133381
3-(N-acetyl-3,5-dichloroanilino)-N-(2-propan-2-ylphenyl)propanamide
CID 113134122
3-(N-acetyl-4-propan-2-ylanilino)-N-(2-ethoxyphenyl)propanamide
CID 113125924
3-(N-acetyl-2,4,6-trimethylanilino)-N-(2-propan-2-ylphenyl)propanamide
CID 113126059
ethyl 4-[acetyl-[3-oxo-3-(propylamino)propyl]amino]benzoate
CID 113133297
ethyl 4-[acetyl-[3-(4-methoxyanilino)-3-oxopropyl]amino]benzoate
CID 113133372
methyl 4-[acetyl-[3-(2-fluoroanilino)-3-oxopropyl]amino]benzoate
CID 113131545

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[acetyl-[3-oxo-3-(2-propan-2-ylanilino)propyl]amino]benzoate?
The IUPAC name of ethyl 4-[acetyl-[3-oxo-3-(2-propan-2-ylanilino)propyl]amino]benzoate (CID 113133362) is ethyl 4-[acetyl-[3-oxo-3-(2-propan-2-ylanilino)propyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[acetyl-[3-oxo-3-(2-propan-2-ylanilino)propyl]amino]benzoate?
The canonical SMILES for ethyl 4-[acetyl-[3-oxo-3-(2-propan-2-ylanilino)propyl]amino]benzoate is CCOC(=O)c1ccc(N(CCC(=O)Nc2ccccc2C(C)C)C(C)=O)cc1.
What is the InChIKey of ethyl 4-[acetyl-[3-oxo-3-(2-propan-2-ylanilino)propyl]amino]benzoate?
The InChIKey is OLSXQKSVVIWFOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O4/c1-5-29-23(28)18-10-12-19(13-11-18)25(17(4)26)15-14-22(27)24-21-9-7-6-8-20(21)16(2)3/h6-13,16H,5,14-15H2,1-4H3,(H,24,27).
What are the key properties of ethyl 4-[acetyl-[3-oxo-3-(2-propan-2-ylanilino)propyl]amino]benzoate?
ethyl 4-[acetyl-[3-oxo-3-(2-propan-2-ylanilino)propyl]amino]benzoate has a molecular weight of 396.49 g/mol, XLogP of 4.37, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[acetyl-[3-oxo-3-(2-propan-2-ylanilino)propyl]amino]benzoate is sourced from PubChem (CID 113133362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).