tert-butyl 4-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]phenyl]piperazine-1-carboxylate

C34H37N3O4 — CID 167463630

About tert-butyl 4-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]phenyl]piperazine-1-carboxylate

tert-butyl 4-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]phenyl]piperazine-1-carboxylate (PubChem CID 167463630) has the molecular formula C34H37N3O4 and a molecular weight of 551.69 g/mol. Its IUPAC name is tert-butyl 4-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]phenyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]phenyl]piperazine-1-carboxylate
• PubChem CID: 167463630
• Molecular Formula: C34H37N3O4
• Molecular Weight: 551.69 g/mol
• Exact Mass: 551.28
• IUPAC Name: tert-butyl 4-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]phenyl]piperazine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCN(c2cccc(-c3ccc(OCc4ccccc4)nc3OCc3ccccc3)c2)CC1
• InChI: InChI=1S/C34H37N3O4/c1-34(2,3)41-33(38)37-21-19-36(20-22-37)29-16-10-15-28(23-29)30-17-18-31(39-24-26-11-6-4-7-12-26)35-32(30)40-25-27-13-8-5-9-14-27/h4-18,23H,19-22,24-25H2,1-3H3
• InChIKey: MUADAXRBIVMSKX-UHFFFAOYSA-N
• XLogP: 6.96
• TPSA: 64.13 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.69
LogP ≤ 5	6.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]phenyl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]phenyl]piperazine-1-carboxylate (CID 167463630) is tert-butyl 4-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]phenyl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]phenyl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]phenyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2cccc(-c3ccc(OCc4ccccc4)nc3OCc3ccccc3)c2)CC1.

What is the InChIKey of tert-butyl 4-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]phenyl]piperazine-1-carboxylate?

The InChIKey is MUADAXRBIVMSKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37N3O4/c1-34(2,3)41-33(38)37-21-19-36(20-22-37)29-16-10-15-28(23-29)30-17-18-31(39-24-26-11-6-4-7-12-26)35-32(30)40-25-27-13-8-5-9-14-27/h4-18,23H,19-22,24-25H2,1-3H3.

What are the key properties of tert-butyl 4-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]phenyl]piperazine-1-carboxylate?

tert-butyl 4-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]phenyl]piperazine-1-carboxylate has a molecular weight of 551.69 g/mol, XLogP of 6.96, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]phenyl]piperazine-1-carboxylate is sourced from PubChem (CID 167463630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).