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

C30H37N3O6 — CID 42833697

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

ethyl 1-[2-[[(2,3-dimethoxyphenyl)methyl-(1-phenylethyl)amino]methyl]-1,3-oxazole-4-carbonyl]piperidine-4-carboxylate (PubChem CID 42833697) has the molecular formula C30H37N3O6 and a molecular weight of 535.64 g/mol. Its IUPAC name is ethyl 1-[2-[[(2,3-dimethoxyphenyl)methyl-(1-phenylethyl)amino]methyl]-1,3-oxazole-4-carbonyl]piperidine-4-carboxylate.

Molecular Properties

• Compound Name: ethyl 1-[2-[[(2,3-dimethoxyphenyl)methyl-(1-phenylethyl)amino]methyl]-1,3-oxazole-4-carbonyl]piperidine-4-carboxylate
• PubChem CID: 42833697
• Molecular Formula: C30H37N3O6
• Molecular Weight: 535.64 g/mol
• Exact Mass: 535.27
• IUPAC Name: ethyl 1-[2-[[(2,3-dimethoxyphenyl)methyl-(1-phenylethyl)amino]methyl]-1,3-oxazole-4-carbonyl]piperidine-4-carboxylate
• SMILES: CCOC(=O)C1CCN(C(=O)c2coc(CN(Cc3cccc(OC)c3OC)C(C)c3ccccc3)n2)CC1
• InChI: InChI=1S/C30H37N3O6/c1-5-38-30(35)23-14-16-32(17-15-23)29(34)25-20-39-27(31-25)19-33(21(2)22-10-7-6-8-11-22)18-24-12-9-13-26(36-3)28(24)37-4/h6-13,20-21,23H,5,14-19H2,1-4H3
• InChIKey: RIFVIXUQVUOJIL-UHFFFAOYSA-N
• XLogP: 4.87
• TPSA: 94.34 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.64
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of ethyl 1-[2-[[(2,3-dimethoxyphenyl)methyl-(1-phenylethyl)amino]methyl]-1,3-oxazole-4-carbonyl]piperidine-4-carboxylate (CID 42833697) is ethyl 1-[2-[[(2,3-dimethoxyphenyl)methyl-(1-phenylethyl)amino]methyl]-1,3-oxazole-4-carbonyl]piperidine-4-carboxylate.

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

The canonical SMILES for ethyl 1-[2-[[(2,3-dimethoxyphenyl)methyl-(1-phenylethyl)amino]methyl]-1,3-oxazole-4-carbonyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(C(=O)c2coc(CN(Cc3cccc(OC)c3OC)C(C)c3ccccc3)n2)CC1.

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

The InChIKey is RIFVIXUQVUOJIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N3O6/c1-5-38-30(35)23-14-16-32(17-15-23)29(34)25-20-39-27(31-25)19-33(21(2)22-10-7-6-8-11-22)18-24-12-9-13-26(36-3)28(24)37-4/h6-13,20-21,23H,5,14-19H2,1-4H3.

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

ethyl 1-[2-[[(2,3-dimethoxyphenyl)methyl-(1-phenylethyl)amino]methyl]-1,3-oxazole-4-carbonyl]piperidine-4-carboxylate has a molecular weight of 535.64 g/mol, XLogP of 4.87, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-[2-[[(2,3-dimethoxyphenyl)methyl-(1-phenylethyl)amino]methyl]-1,3-oxazole-4-carbonyl]piperidine-4-carboxylate is sourced from PubChem (CID 42833697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).