ethyl 1-[2-[[(3-phenoxyphenyl)methyl-(1-phenylethyl)amino]methyl]-1,3-oxazole-4-carbonyl]piperidine-3-carboxylate

C34H37N3O5 — CID 46000101

About ethyl 1-[2-[[(3-phenoxyphenyl)methyl-(1-phenylethyl)amino]methyl]-1,3-oxazole-4-carbonyl]piperidine-3-carboxylate

ethyl 1-[2-[[(3-phenoxyphenyl)methyl-(1-phenylethyl)amino]methyl]-1,3-oxazole-4-carbonyl]piperidine-3-carboxylate (PubChem CID 46000101) has the molecular formula C34H37N3O5 and a molecular weight of 567.69 g/mol. Its IUPAC name is ethyl 1-[2-[[(3-phenoxyphenyl)methyl-(1-phenylethyl)amino]methyl]-1,3-oxazole-4-carbonyl]piperidine-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 1-[2-[[(3-phenoxyphenyl)methyl-(1-phenylethyl)amino]methyl]-1,3-oxazole-4-carbonyl]piperidine-3-carboxylate
• PubChem CID: 46000101
• Molecular Formula: C34H37N3O5
• Molecular Weight: 567.69 g/mol
• Exact Mass: 567.27
• IUPAC Name: ethyl 1-[2-[[(3-phenoxyphenyl)methyl-(1-phenylethyl)amino]methyl]-1,3-oxazole-4-carbonyl]piperidine-3-carboxylate
• SMILES: CCOC(=O)C1CCCN(C(=O)c2coc(CN(Cc3cccc(Oc4ccccc4)c3)C(C)c3ccccc3)n2)C1
• InChI: InChI=1S/C34H37N3O5/c1-3-40-34(39)28-15-11-19-36(22-28)33(38)31-24-41-32(35-31)23-37(25(2)27-13-6-4-7-14-27)21-26-12-10-18-30(20-26)42-29-16-8-5-9-17-29/h4-10,12-14,16-18,20,24-25,28H,3,11,15,19,21-23H2,1-2H3
• InChIKey: IPXLZWQQDOZNMD-UHFFFAOYSA-N
• XLogP: 6.65
• TPSA: 85.11 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.69
LogP ≤ 5	6.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-[[(3-phenoxyphenyl)methyl-(1-phenylethyl)amino]methyl]-1,3-oxazole-4-carbonyl]piperidine-3-carboxylate?

The IUPAC name of ethyl 1-[2-[[(3-phenoxyphenyl)methyl-(1-phenylethyl)amino]methyl]-1,3-oxazole-4-carbonyl]piperidine-3-carboxylate (CID 46000101) is ethyl 1-[2-[[(3-phenoxyphenyl)methyl-(1-phenylethyl)amino]methyl]-1,3-oxazole-4-carbonyl]piperidine-3-carboxylate.

What is the SMILES notation for ethyl 1-[2-[[(3-phenoxyphenyl)methyl-(1-phenylethyl)amino]methyl]-1,3-oxazole-4-carbonyl]piperidine-3-carboxylate?

The canonical SMILES for ethyl 1-[2-[[(3-phenoxyphenyl)methyl-(1-phenylethyl)amino]methyl]-1,3-oxazole-4-carbonyl]piperidine-3-carboxylate is CCOC(=O)C1CCCN(C(=O)c2coc(CN(Cc3cccc(Oc4ccccc4)c3)C(C)c3ccccc3)n2)C1.

What is the InChIKey of ethyl 1-[2-[[(3-phenoxyphenyl)methyl-(1-phenylethyl)amino]methyl]-1,3-oxazole-4-carbonyl]piperidine-3-carboxylate?

The InChIKey is IPXLZWQQDOZNMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37N3O5/c1-3-40-34(39)28-15-11-19-36(22-28)33(38)31-24-41-32(35-31)23-37(25(2)27-13-6-4-7-14-27)21-26-12-10-18-30(20-26)42-29-16-8-5-9-17-29/h4-10,12-14,16-18,20,24-25,28H,3,11,15,19,21-23H2,1-2H3.

What are the key properties of ethyl 1-[2-[[(3-phenoxyphenyl)methyl-(1-phenylethyl)amino]methyl]-1,3-oxazole-4-carbonyl]piperidine-3-carboxylate?

ethyl 1-[2-[[(3-phenoxyphenyl)methyl-(1-phenylethyl)amino]methyl]-1,3-oxazole-4-carbonyl]piperidine-3-carboxylate has a molecular weight of 567.69 g/mol, XLogP of 6.65, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-[2-[[(3-phenoxyphenyl)methyl-(1-phenylethyl)amino]methyl]-1,3-oxazole-4-carbonyl]piperidine-3-carboxylate is sourced from PubChem (CID 46000101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).