4-[(3,4-dimethylphenoxy)methyl]-5-methyl-N-[1-(3-pyrrol-1-ylphenyl)ethyl]-1,2-oxazole-3-carboxamide

C26H27N3O3 — CID 19445132

About 4-[(3,4-dimethylphenoxy)methyl]-5-methyl-N-[1-(3-pyrrol-1-ylphenyl)ethyl]-1,2-oxazole-3-carboxamide

4-[(3,4-dimethylphenoxy)methyl]-5-methyl-N-[1-(3-pyrrol-1-ylphenyl)ethyl]-1,2-oxazole-3-carboxamide (PubChem CID 19445132) has the molecular formula C26H27N3O3 and a molecular weight of 429.52 g/mol. Its IUPAC name is 4-[(3,4-dimethylphenoxy)methyl]-5-methyl-N-[1-(3-pyrrol-1-ylphenyl)ethyl]-1,2-oxazole-3-carboxamide.

Molecular Properties

• Compound Name: 4-[(3,4-dimethylphenoxy)methyl]-5-methyl-N-[1-(3-pyrrol-1-ylphenyl)ethyl]-1,2-oxazole-3-carboxamide
• PubChem CID: 19445132
• Molecular Formula: C26H27N3O3
• Molecular Weight: 429.52 g/mol
• Exact Mass: 429.21
• IUPAC Name: 4-[(3,4-dimethylphenoxy)methyl]-5-methyl-N-[1-(3-pyrrol-1-ylphenyl)ethyl]-1,2-oxazole-3-carboxamide
• SMILES: Cc1ccc(OCc2c(C(=O)NC(C)c3cccc(-n4cccc4)c3)noc2C)cc1C
• InChI: InChI=1S/C26H27N3O3/c1-17-10-11-23(14-18(17)2)31-16-24-20(4)32-28-25(24)26(30)27-19(3)21-8-7-9-22(15-21)29-12-5-6-13-29/h5-15,19H,16H2,1-4H3,(H,27,30)
• InChIKey: JICMXPKHZSRYOO-UHFFFAOYSA-N
• XLogP: 5.46
• TPSA: 69.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	429.52
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[(3,4-dimethylphenoxy)methyl]-5-methyl-N-[1-(3-pyrrol-1-ylphenyl)ethyl]-1,2-oxazole-3-carboxamide?

The IUPAC name of 4-[(3,4-dimethylphenoxy)methyl]-5-methyl-N-[1-(3-pyrrol-1-ylphenyl)ethyl]-1,2-oxazole-3-carboxamide (CID 19445132) is 4-[(3,4-dimethylphenoxy)methyl]-5-methyl-N-[1-(3-pyrrol-1-ylphenyl)ethyl]-1,2-oxazole-3-carboxamide.

What is the SMILES notation for 4-[(3,4-dimethylphenoxy)methyl]-5-methyl-N-[1-(3-pyrrol-1-ylphenyl)ethyl]-1,2-oxazole-3-carboxamide?

The canonical SMILES for 4-[(3,4-dimethylphenoxy)methyl]-5-methyl-N-[1-(3-pyrrol-1-ylphenyl)ethyl]-1,2-oxazole-3-carboxamide is Cc1ccc(OCc2c(C(=O)NC(C)c3cccc(-n4cccc4)c3)noc2C)cc1C.

What is the InChIKey of 4-[(3,4-dimethylphenoxy)methyl]-5-methyl-N-[1-(3-pyrrol-1-ylphenyl)ethyl]-1,2-oxazole-3-carboxamide?

The InChIKey is JICMXPKHZSRYOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O3/c1-17-10-11-23(14-18(17)2)31-16-24-20(4)32-28-25(24)26(30)27-19(3)21-8-7-9-22(15-21)29-12-5-6-13-29/h5-15,19H,16H2,1-4H3,(H,27,30).

What are the key properties of 4-[(3,4-dimethylphenoxy)methyl]-5-methyl-N-[1-(3-pyrrol-1-ylphenyl)ethyl]-1,2-oxazole-3-carboxamide?

4-[(3,4-dimethylphenoxy)methyl]-5-methyl-N-[1-(3-pyrrol-1-ylphenyl)ethyl]-1,2-oxazole-3-carboxamide has a molecular weight of 429.52 g/mol, XLogP of 5.46, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3,4-dimethylphenoxy)methyl]-5-methyl-N-[1-(3-pyrrol-1-ylphenyl)ethyl]-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 19445132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).