ethyl 2-[acetyl-[3-(3,5-dimethylanilino)-3-oxopropyl]amino]benzoate

C22H26N2O4 — CID 113134616

IUPACethyl 2-[acetyl-[3-(3,5-dimethylanilino)-3-oxopropyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1N(CCC(=O)Nc1cc(C)cc(C)c1)C(C)=O
InChIInChI=1S/C22H26N2O4/c1-5-28-22(27)19-8-6-7-9-20(19)24(17(4)25)11-10-21(26)23-18-13-15(2)12-16(3)14-18/h6-9,12-14H,5,10-11H2,1-4H3,(H,23,26)
InChIKeyVVNJZBQNEMHNRY-UHFFFAOYSA-N
MW382.46 g/mol
LogP3.86
Rot. Bonds7

About ethyl 2-[acetyl-[3-(3,5-dimethylanilino)-3-oxopropyl]amino]benzoate

ethyl 2-[acetyl-[3-(3,5-dimethylanilino)-3-oxopropyl]amino]benzoate (PubChem CID 113134616) has the molecular formula C22H26N2O4 and a molecular weight of 382.46 g/mol. Its IUPAC name is ethyl 2-[acetyl-[3-(3,5-dimethylanilino)-3-oxopropyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 2-[acetyl-[3-(3,5-dimethylanilino)-3-oxopropyl]amino]benzoate
PubChem CID113134616
Molecular FormulaC22H26N2O4
Molecular Weight382.46 g/mol
Exact Mass382.19
IUPAC Nameethyl 2-[acetyl-[3-(3,5-dimethylanilino)-3-oxopropyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1N(CCC(=O)Nc1cc(C)cc(C)c1)C(C)=O
InChIInChI=1S/C22H26N2O4/c1-5-28-22(27)19-8-6-7-9-20(19)24(17(4)25)11-10-21(26)23-18-13-15(2)12-16(3)14-18/h6-9,12-14H,5,10-11H2,1-4H3,(H,23,26)
InChIKeyVVNJZBQNEMHNRY-UHFFFAOYSA-N
XLogP3.86
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(N-acetyl-2-fluoroanilino)-N-(3,5-dimethylphenyl)propanamide
CID 113126725
ethyl 2-[acetyl-[3-(2-ethylanilino)-3-oxopropyl]amino]benzoate
CID 113134619
ethyl 2-[acetyl-[3-[(5-methyl-1,2-oxazol-3-yl)amino]-3-oxopropyl]amino]benzoate
CID 113134650
ethyl 2-[acetyl-[3-(2-ethyl-6-methylanilino)-3-oxopropyl]amino]benzoate
CID 113134622
3-(N-acetyl-2-tert-butylanilino)-N-(3,5-dimethylphenyl)propanamide
CID 113126443
methyl 2-[[3-(4-acetamidoanilino)-3-oxopropyl]-acetylamino]benzoate
CID 113131308
ethyl 2-[3-(N-acetyl-2,4,6-trimethylanilino)propanoylamino]benzoate
CID 113126113
ethyl 2-[3-(N-acetyl-2,4-dimethylanilino)propanoylamino]benzoate
CID 113124278
ethyl 2-[acetyl-[3-(N-ethyl-3-methylanilino)-3-oxopropyl]amino]benzoate
CID 113134647
3-(N-acetyl-2-fluoroanilino)-N-(3-methylphenyl)propanamide
CID 113126717
ethyl 2-[acetyl-[2-(3-methoxycarbonylanilino)-2-oxoethyl]amino]benzoate
CID 113180608
3-(N-acetyl-4-fluoroanilino)-N-(3,5-dimethylphenyl)propanamide
CID 113126915

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[acetyl-[3-(3,5-dimethylanilino)-3-oxopropyl]amino]benzoate?
The IUPAC name of ethyl 2-[acetyl-[3-(3,5-dimethylanilino)-3-oxopropyl]amino]benzoate (CID 113134616) is ethyl 2-[acetyl-[3-(3,5-dimethylanilino)-3-oxopropyl]amino]benzoate.
What is the SMILES notation for ethyl 2-[acetyl-[3-(3,5-dimethylanilino)-3-oxopropyl]amino]benzoate?
The canonical SMILES for ethyl 2-[acetyl-[3-(3,5-dimethylanilino)-3-oxopropyl]amino]benzoate is CCOC(=O)c1ccccc1N(CCC(=O)Nc1cc(C)cc(C)c1)C(C)=O.
What is the InChIKey of ethyl 2-[acetyl-[3-(3,5-dimethylanilino)-3-oxopropyl]amino]benzoate?
The InChIKey is VVNJZBQNEMHNRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O4/c1-5-28-22(27)19-8-6-7-9-20(19)24(17(4)25)11-10-21(26)23-18-13-15(2)12-16(3)14-18/h6-9,12-14H,5,10-11H2,1-4H3,(H,23,26).
What are the key properties of ethyl 2-[acetyl-[3-(3,5-dimethylanilino)-3-oxopropyl]amino]benzoate?
ethyl 2-[acetyl-[3-(3,5-dimethylanilino)-3-oxopropyl]amino]benzoate has a molecular weight of 382.46 g/mol, XLogP of 3.86, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[acetyl-[3-(3,5-dimethylanilino)-3-oxopropyl]amino]benzoate is sourced from PubChem (CID 113134616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).