methyl 2-[[3-(4-acetamidoanilino)-3-oxopropyl]-acetylamino]benzoate

C21H23N3O5 — CID 113131308

IUPACmethyl 2-[[3-(4-acetamidoanilino)-3-oxopropyl]-acetylamino]benzoate
SMILESCOC(=O)c1ccccc1N(CCC(=O)Nc1ccc(NC(C)=O)cc1)C(C)=O
InChIInChI=1S/C21H23N3O5/c1-14(25)22-16-8-10-17(11-9-16)23-20(27)12-13-24(15(2)26)19-7-5-4-6-18(19)21(28)29-3/h4-11H,12-13H2,1-3H3,(H,22,25)(H,23,27)
InChIKeyXFSUXTIJEKFSJY-UHFFFAOYSA-N
MW397.43 g/mol
LogP2.81
Rot. Bonds7

About methyl 2-[[3-(4-acetamidoanilino)-3-oxopropyl]-acetylamino]benzoate

methyl 2-[[3-(4-acetamidoanilino)-3-oxopropyl]-acetylamino]benzoate (PubChem CID 113131308) has the molecular formula C21H23N3O5 and a molecular weight of 397.43 g/mol. Its IUPAC name is methyl 2-[[3-(4-acetamidoanilino)-3-oxopropyl]-acetylamino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[3-(4-acetamidoanilino)-3-oxopropyl]-acetylamino]benzoate
PubChem CID113131308
Molecular FormulaC21H23N3O5
Molecular Weight397.43 g/mol
Exact Mass397.16
IUPAC Namemethyl 2-[[3-(4-acetamidoanilino)-3-oxopropyl]-acetylamino]benzoate
SMILESCOC(=O)c1ccccc1N(CCC(=O)Nc1ccc(NC(C)=O)cc1)C(C)=O
InChIInChI=1S/C21H23N3O5/c1-14(25)22-16-8-10-17(11-9-16)23-20(27)12-13-24(15(2)26)19-7-5-4-6-18(19)21(28)29-3/h4-11H,12-13H2,1-3H3,(H,22,25)(H,23,27)
InChIKeyXFSUXTIJEKFSJY-UHFFFAOYSA-N
XLogP2.81
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.43
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-[3-(N-acetyl-2-ethylanilino)propanoylamino]benzoate
CID 113125293
methyl 2-[acetyl-[2-(4-fluoroanilino)-2-oxoethyl]amino]benzoate
CID 113176131
ethyl 2-[acetyl-[3-(3,5-dimethylanilino)-3-oxopropyl]amino]benzoate
CID 113134616
methyl 2-[2-acetamidoethyl(acetyl)amino]benzoate
CID 113061870
methyl 2-[acetyl-[3-[(4-fluorophenyl)methylamino]-3-oxopropyl]amino]benzoate
CID 113131230
methyl 2-[acetyl-[2-(3,4-dichloroanilino)-2-oxoethyl]amino]benzoate
CID 113176174
methyl 2-[acetyl-[2-(4-cyanoanilino)-2-oxoethyl]amino]benzoate
CID 113176183
3-(N-acetyl-2-methylanilino)-N-(4-methylphenyl)propanamide
CID 113123621
methyl 2-[acetyl-[3-oxo-3-(3-phenylpropylamino)propyl]amino]benzoate
CID 113131252
3-(N-acetyl-2-methoxyanilino)-N-(4-propan-2-ylphenyl)propanamide
CID 113128795
methyl 2-[acetyl-[3-[(3-methylphenyl)methylamino]-3-oxopropyl]amino]benzoate
CID 113131225
3-(N-acetyl-2-tert-butylanilino)-N-(4-fluorophenyl)propanamide
CID 113126456

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[3-(4-acetamidoanilino)-3-oxopropyl]-acetylamino]benzoate?
The IUPAC name of methyl 2-[[3-(4-acetamidoanilino)-3-oxopropyl]-acetylamino]benzoate (CID 113131308) is methyl 2-[[3-(4-acetamidoanilino)-3-oxopropyl]-acetylamino]benzoate.
What is the SMILES notation for methyl 2-[[3-(4-acetamidoanilino)-3-oxopropyl]-acetylamino]benzoate?
The canonical SMILES for methyl 2-[[3-(4-acetamidoanilino)-3-oxopropyl]-acetylamino]benzoate is COC(=O)c1ccccc1N(CCC(=O)Nc1ccc(NC(C)=O)cc1)C(C)=O.
What is the InChIKey of methyl 2-[[3-(4-acetamidoanilino)-3-oxopropyl]-acetylamino]benzoate?
The InChIKey is XFSUXTIJEKFSJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O5/c1-14(25)22-16-8-10-17(11-9-16)23-20(27)12-13-24(15(2)26)19-7-5-4-6-18(19)21(28)29-3/h4-11H,12-13H2,1-3H3,(H,22,25)(H,23,27).
What are the key properties of methyl 2-[[3-(4-acetamidoanilino)-3-oxopropyl]-acetylamino]benzoate?
methyl 2-[[3-(4-acetamidoanilino)-3-oxopropyl]-acetylamino]benzoate has a molecular weight of 397.43 g/mol, XLogP of 2.81, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[3-(4-acetamidoanilino)-3-oxopropyl]-acetylamino]benzoate is sourced from PubChem (CID 113131308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).