[2-[2-(2-methoxyphenyl)ethylamino]-2-oxoethyl] (E)-3-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]prop-2-enoate

C24H27N3O5 — CID 18205606

About [2-[2-(2-methoxyphenyl)ethylamino]-2-oxoethyl] (E)-3-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]prop-2-enoate

[2-[2-(2-methoxyphenyl)ethylamino]-2-oxoethyl] (E)-3-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]prop-2-enoate (PubChem CID 18205606) has the molecular formula C24H27N3O5 and a molecular weight of 437.50 g/mol. Its IUPAC name is [2-[2-(2-methoxyphenyl)ethylamino]-2-oxoethyl] (E)-3-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]prop-2-enoate.

Molecular Properties

• Compound Name: [2-[2-(2-methoxyphenyl)ethylamino]-2-oxoethyl] (E)-3-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]prop-2-enoate
• PubChem CID: 18205606
• Molecular Formula: C24H27N3O5
• Molecular Weight: 437.50 g/mol
• Exact Mass: 437.20
• IUPAC Name: [2-[2-(2-methoxyphenyl)ethylamino]-2-oxoethyl] (E)-3-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]prop-2-enoate
• SMILES: COc1ccccc1CCNC(=O)COC(=O)/C=C/c1cc(C)n(-c2cc(C)on2)c1C
• InChI: InChI=1S/C24H27N3O5/c1-16-13-20(18(3)27(16)22-14-17(2)32-26-22)9-10-24(29)31-15-23(28)25-12-11-19-7-5-6-8-21(19)30-4/h5-10,13-14H,11-12,15H2,1-4H3,(H,25,28)/b10-9+
• InChIKey: NJIQZLCRQUFGAS-MDZDMXLPSA-N
• XLogP: 3.31
• TPSA: 95.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	437.50
LogP ≤ 5	3.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[2-(2-methoxyphenyl)ethylamino]-2-oxoethyl] (E)-3-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]prop-2-enoate?

The IUPAC name of [2-[2-(2-methoxyphenyl)ethylamino]-2-oxoethyl] (E)-3-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]prop-2-enoate (CID 18205606) is [2-[2-(2-methoxyphenyl)ethylamino]-2-oxoethyl] (E)-3-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]prop-2-enoate.

What is the SMILES notation for [2-[2-(2-methoxyphenyl)ethylamino]-2-oxoethyl] (E)-3-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]prop-2-enoate?

The canonical SMILES for [2-[2-(2-methoxyphenyl)ethylamino]-2-oxoethyl] (E)-3-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]prop-2-enoate is COc1ccccc1CCNC(=O)COC(=O)/C=C/c1cc(C)n(-c2cc(C)on2)c1C.

What is the InChIKey of [2-[2-(2-methoxyphenyl)ethylamino]-2-oxoethyl] (E)-3-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]prop-2-enoate?

The InChIKey is NJIQZLCRQUFGAS-MDZDMXLPSA-N. The full InChI is InChI=1S/C24H27N3O5/c1-16-13-20(18(3)27(16)22-14-17(2)32-26-22)9-10-24(29)31-15-23(28)25-12-11-19-7-5-6-8-21(19)30-4/h5-10,13-14H,11-12,15H2,1-4H3,(H,25,28)/b10-9+.

What are the key properties of [2-[2-(2-methoxyphenyl)ethylamino]-2-oxoethyl] (E)-3-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]prop-2-enoate?

[2-[2-(2-methoxyphenyl)ethylamino]-2-oxoethyl] (E)-3-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]prop-2-enoate has a molecular weight of 437.50 g/mol, XLogP of 3.31, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[2-(2-methoxyphenyl)ethylamino]-2-oxoethyl] (E)-3-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]prop-2-enoate is sourced from PubChem (CID 18205606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).