N-(2-methoxyethyl)-2-[[(3-phenoxyphenyl)methyl-[(1R)-1-phenylethyl]amino]methyl]-1,3-oxazole-4-carboxamide

C29H31N3O4 — CID 93156712

About N-(2-methoxyethyl)-2-[[(3-phenoxyphenyl)methyl-[(1R)-1-phenylethyl]amino]methyl]-1,3-oxazole-4-carboxamide

N-(2-methoxyethyl)-2-[[(3-phenoxyphenyl)methyl-[(1R)-1-phenylethyl]amino]methyl]-1,3-oxazole-4-carboxamide (PubChem CID 93156712) has the molecular formula C29H31N3O4 and a molecular weight of 485.58 g/mol. Its IUPAC name is N-(2-methoxyethyl)-2-[[(3-phenoxyphenyl)methyl-[(1R)-1-phenylethyl]amino]methyl]-1,3-oxazole-4-carboxamide.

Molecular Properties

• Compound Name: N-(2-methoxyethyl)-2-[[(3-phenoxyphenyl)methyl-[(1R)-1-phenylethyl]amino]methyl]-1,3-oxazole-4-carboxamide
• PubChem CID: 93156712
• Molecular Formula: C29H31N3O4
• Molecular Weight: 485.58 g/mol
• Exact Mass: 485.23
• IUPAC Name: N-(2-methoxyethyl)-2-[[(3-phenoxyphenyl)methyl-[(1R)-1-phenylethyl]amino]methyl]-1,3-oxazole-4-carboxamide
• SMILES: COCCNC(=O)c1coc(CN(Cc2cccc(Oc3ccccc3)c2)[C@H](C)c2ccccc2)n1
• InChI: InChI=1S/C29H31N3O4/c1-22(24-11-5-3-6-12-24)32(20-28-31-27(21-35-28)29(33)30-16-17-34-2)19-23-10-9-15-26(18-23)36-25-13-7-4-8-14-25/h3-15,18,21-22H,16-17,19-20H2,1-2H3,(H,30,33)/t22-/m1/s1
• InChIKey: MWLPQPLAGVTFDR-JOCHJYFZSA-N
• XLogP: 5.61
• TPSA: 76.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.58
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(2-methoxyethyl)-2-[[(3-phenoxyphenyl)methyl-[(1R)-1-phenylethyl]amino]methyl]-1,3-oxazole-4-carboxamide?

The IUPAC name of N-(2-methoxyethyl)-2-[[(3-phenoxyphenyl)methyl-[(1R)-1-phenylethyl]amino]methyl]-1,3-oxazole-4-carboxamide (CID 93156712) is N-(2-methoxyethyl)-2-[[(3-phenoxyphenyl)methyl-[(1R)-1-phenylethyl]amino]methyl]-1,3-oxazole-4-carboxamide.

What is the SMILES notation for N-(2-methoxyethyl)-2-[[(3-phenoxyphenyl)methyl-[(1R)-1-phenylethyl]amino]methyl]-1,3-oxazole-4-carboxamide?

The canonical SMILES for N-(2-methoxyethyl)-2-[[(3-phenoxyphenyl)methyl-[(1R)-1-phenylethyl]amino]methyl]-1,3-oxazole-4-carboxamide is COCCNC(=O)c1coc(CN(Cc2cccc(Oc3ccccc3)c2)[C@H](C)c2ccccc2)n1.

What is the InChIKey of N-(2-methoxyethyl)-2-[[(3-phenoxyphenyl)methyl-[(1R)-1-phenylethyl]amino]methyl]-1,3-oxazole-4-carboxamide?

The InChIKey is MWLPQPLAGVTFDR-JOCHJYFZSA-N. The full InChI is InChI=1S/C29H31N3O4/c1-22(24-11-5-3-6-12-24)32(20-28-31-27(21-35-28)29(33)30-16-17-34-2)19-23-10-9-15-26(18-23)36-25-13-7-4-8-14-25/h3-15,18,21-22H,16-17,19-20H2,1-2H3,(H,30,33)/t22-/m1/s1.

What are the key properties of N-(2-methoxyethyl)-2-[[(3-phenoxyphenyl)methyl-[(1R)-1-phenylethyl]amino]methyl]-1,3-oxazole-4-carboxamide?

N-(2-methoxyethyl)-2-[[(3-phenoxyphenyl)methyl-[(1R)-1-phenylethyl]amino]methyl]-1,3-oxazole-4-carboxamide has a molecular weight of 485.58 g/mol, XLogP of 5.61, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-methoxyethyl)-2-[[(3-phenoxyphenyl)methyl-[(1R)-1-phenylethyl]amino]methyl]-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 93156712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).