ethyl 4-[acetyl-[3-(4-methoxyanilino)-3-oxopropyl]amino]benzoate

C21H24N2O5 — CID 113133372

IUPACethyl 4-[acetyl-[3-(4-methoxyanilino)-3-oxopropyl]amino]benzoate
SMILESCCOC(=O)c1ccc(N(CCC(=O)Nc2ccc(OC)cc2)C(C)=O)cc1
InChIInChI=1S/C21H24N2O5/c1-4-28-21(26)16-5-9-18(10-6-16)23(15(2)24)14-13-20(25)22-17-7-11-19(27-3)12-8-17/h5-12H,4,13-14H2,1-3H3,(H,22,25)
InChIKeyKQOCCXDEXOFLDI-UHFFFAOYSA-N
MW384.43 g/mol
LogP3.25
Rot. Bonds8

About ethyl 4-[acetyl-[3-(4-methoxyanilino)-3-oxopropyl]amino]benzoate

ethyl 4-[acetyl-[3-(4-methoxyanilino)-3-oxopropyl]amino]benzoate (PubChem CID 113133372) has the molecular formula C21H24N2O5 and a molecular weight of 384.43 g/mol. Its IUPAC name is ethyl 4-[acetyl-[3-(4-methoxyanilino)-3-oxopropyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[acetyl-[3-(4-methoxyanilino)-3-oxopropyl]amino]benzoate
PubChem CID113133372
Molecular FormulaC21H24N2O5
Molecular Weight384.43 g/mol
Exact Mass384.17
IUPAC Nameethyl 4-[acetyl-[3-(4-methoxyanilino)-3-oxopropyl]amino]benzoate
SMILESCCOC(=O)c1ccc(N(CCC(=O)Nc2ccc(OC)cc2)C(C)=O)cc1
InChIInChI=1S/C21H24N2O5/c1-4-28-21(26)16-5-9-18(10-6-16)23(15(2)24)14-13-20(25)22-17-7-11-19(27-3)12-8-17/h5-12H,4,13-14H2,1-3H3,(H,22,25)
InChIKeyKQOCCXDEXOFLDI-UHFFFAOYSA-N
XLogP3.25
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.43
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(N-acetyl-4-methoxyanilino)-N-(4-chlorophenyl)propanamide
CID 113129151
methyl 4-[acetyl-[3-(4-methylanilino)-3-oxopropyl]amino]benzoate
CID 113131524
ethyl 4-[acetyl-[3-(2,6-dimethylanilino)-3-oxopropyl]amino]benzoate
CID 113133356
ethyl 4-[acetyl-[3-[(5-methyl-1,2-oxazol-3-yl)amino]-3-oxopropyl]amino]benzoate
CID 113133389
ethyl 4-[3-(4-methoxyphenoxy)propanoylamino]benzoate
CID 974922
ethyl 4-[acetyl-[3-oxo-3-(propylamino)propyl]amino]benzoate
CID 113133297
methyl 3-[3-(N-acetyl-4-methoxyanilino)propanoylamino]benzoate
CID 113129180
3-(N-acetyl-3-methylanilino)-N-(4-methoxyphenyl)propanamide
CID 113123854
ethyl 4-[acetyl-[2-(4-fluoroanilino)-2-oxoethyl]amino]benzoate
CID 113178882
ethyl 4-[[2-(N-acetyl-4-chloroanilino)acetyl]amino]benzoate
CID 113171636
ethyl 4-[acetyl-[3-(2,4-difluoroanilino)-3-oxopropyl]amino]benzoate
CID 113133381
ethyl 4-[acetyl-[3-oxo-3-(2-propan-2-ylanilino)propyl]amino]benzoate
CID 113133362

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[acetyl-[3-(4-methoxyanilino)-3-oxopropyl]amino]benzoate?
The IUPAC name of ethyl 4-[acetyl-[3-(4-methoxyanilino)-3-oxopropyl]amino]benzoate (CID 113133372) is ethyl 4-[acetyl-[3-(4-methoxyanilino)-3-oxopropyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[acetyl-[3-(4-methoxyanilino)-3-oxopropyl]amino]benzoate?
The canonical SMILES for ethyl 4-[acetyl-[3-(4-methoxyanilino)-3-oxopropyl]amino]benzoate is CCOC(=O)c1ccc(N(CCC(=O)Nc2ccc(OC)cc2)C(C)=O)cc1.
What is the InChIKey of ethyl 4-[acetyl-[3-(4-methoxyanilino)-3-oxopropyl]amino]benzoate?
The InChIKey is KQOCCXDEXOFLDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O5/c1-4-28-21(26)16-5-9-18(10-6-16)23(15(2)24)14-13-20(25)22-17-7-11-19(27-3)12-8-17/h5-12H,4,13-14H2,1-3H3,(H,22,25).
What are the key properties of ethyl 4-[acetyl-[3-(4-methoxyanilino)-3-oxopropyl]amino]benzoate?
ethyl 4-[acetyl-[3-(4-methoxyanilino)-3-oxopropyl]amino]benzoate has a molecular weight of 384.43 g/mol, XLogP of 3.25, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[acetyl-[3-(4-methoxyanilino)-3-oxopropyl]amino]benzoate is sourced from PubChem (CID 113133372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).