ethyl 4-[acetyl-[3-[(5-methyl-1,2-oxazol-3-yl)amino]-3-oxopropyl]amino]benzoate

C18H21N3O5 — CID 113133389

About ethyl 4-[acetyl-[3-[(5-methyl-1,2-oxazol-3-yl)amino]-3-oxopropyl]amino]benzoate

ethyl 4-[acetyl-[3-[(5-methyl-1,2-oxazol-3-yl)amino]-3-oxopropyl]amino]benzoate (PubChem CID 113133389) has the molecular formula C18H21N3O5 and a molecular weight of 359.38 g/mol. Its IUPAC name is ethyl 4-[acetyl-[3-[(5-methyl-1,2-oxazol-3-yl)amino]-3-oxopropyl]amino]benzoate.

Molecular Properties

• Compound Name: ethyl 4-[acetyl-[3-[(5-methyl-1,2-oxazol-3-yl)amino]-3-oxopropyl]amino]benzoate
• PubChem CID: 113133389
• Molecular Formula: C18H21N3O5
• Molecular Weight: 359.38 g/mol
• Exact Mass: 359.15
• IUPAC Name: ethyl 4-[acetyl-[3-[(5-methyl-1,2-oxazol-3-yl)amino]-3-oxopropyl]amino]benzoate
• SMILES: CCOC(=O)c1ccc(N(CCC(=O)Nc2cc(C)on2)C(C)=O)cc1
• InChI: InChI=1S/C18H21N3O5/c1-4-25-18(24)14-5-7-15(8-6-14)21(13(3)22)10-9-17(23)19-16-11-12(2)26-20-16/h5-8,11H,4,9-10H2,1-3H3,(H,19,20,23)
• InChIKey: KZIDZRAUFOQDKI-UHFFFAOYSA-N
• XLogP: 2.54
• TPSA: 101.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	359.38
LogP ≤ 5	2.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[acetyl-[3-[(5-methyl-1,2-oxazol-3-yl)amino]-3-oxopropyl]amino]benzoate?

The IUPAC name of ethyl 4-[acetyl-[3-[(5-methyl-1,2-oxazol-3-yl)amino]-3-oxopropyl]amino]benzoate (CID 113133389) is ethyl 4-[acetyl-[3-[(5-methyl-1,2-oxazol-3-yl)amino]-3-oxopropyl]amino]benzoate.

What is the SMILES notation for ethyl 4-[acetyl-[3-[(5-methyl-1,2-oxazol-3-yl)amino]-3-oxopropyl]amino]benzoate?

The canonical SMILES for ethyl 4-[acetyl-[3-[(5-methyl-1,2-oxazol-3-yl)amino]-3-oxopropyl]amino]benzoate is CCOC(=O)c1ccc(N(CCC(=O)Nc2cc(C)on2)C(C)=O)cc1.

What is the InChIKey of ethyl 4-[acetyl-[3-[(5-methyl-1,2-oxazol-3-yl)amino]-3-oxopropyl]amino]benzoate?

The InChIKey is KZIDZRAUFOQDKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O5/c1-4-25-18(24)14-5-7-15(8-6-14)21(13(3)22)10-9-17(23)19-16-11-12(2)26-20-16/h5-8,11H,4,9-10H2,1-3H3,(H,19,20,23).

What are the key properties of ethyl 4-[acetyl-[3-[(5-methyl-1,2-oxazol-3-yl)amino]-3-oxopropyl]amino]benzoate?

ethyl 4-[acetyl-[3-[(5-methyl-1,2-oxazol-3-yl)amino]-3-oxopropyl]amino]benzoate has a molecular weight of 359.38 g/mol, XLogP of 2.54, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[acetyl-[3-[(5-methyl-1,2-oxazol-3-yl)amino]-3-oxopropyl]amino]benzoate is sourced from PubChem (CID 113133389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).