tert-butyl N-[[1-[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl]piperidin-3-yl]methyl]-N-propan-2-ylcarbamate

C26H43N3O3 — CID 55826127

About tert-butyl N-[[1-[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl]piperidin-3-yl]methyl]-N-propan-2-ylcarbamate

tert-butyl N-[[1-[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl]piperidin-3-yl]methyl]-N-propan-2-ylcarbamate (PubChem CID 55826127) has the molecular formula C26H43N3O3 and a molecular weight of 445.65 g/mol. Its IUPAC name is tert-butyl N-[[1-[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl]piperidin-3-yl]methyl]-N-propan-2-ylcarbamate.

Molecular Properties

• Compound Name: tert-butyl N-[[1-[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl]piperidin-3-yl]methyl]-N-propan-2-ylcarbamate
• PubChem CID: 55826127
• Molecular Formula: C26H43N3O3
• Molecular Weight: 445.65 g/mol
• Exact Mass: 445.33
• IUPAC Name: tert-butyl N-[[1-[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl]piperidin-3-yl]methyl]-N-propan-2-ylcarbamate
• SMILES: Cc1cccc(C(C)C)c1NC(=O)CN1CCCC(CN(C(=O)OC(C)(C)C)C(C)C)C1
• InChI: InChI=1S/C26H43N3O3/c1-18(2)22-13-9-11-20(5)24(22)27-23(30)17-28-14-10-12-21(15-28)16-29(19(3)4)25(31)32-26(6,7)8/h9,11,13,18-19,21H,10,12,14-17H2,1-8H3,(H,27,30)
• InChIKey: RMQSJLOJUVLPDC-UHFFFAOYSA-N
• XLogP: 5.41
• TPSA: 61.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	445.65
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[1-[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl]piperidin-3-yl]methyl]-N-propan-2-ylcarbamate?

The IUPAC name of tert-butyl N-[[1-[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl]piperidin-3-yl]methyl]-N-propan-2-ylcarbamate (CID 55826127) is tert-butyl N-[[1-[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl]piperidin-3-yl]methyl]-N-propan-2-ylcarbamate.

What is the SMILES notation for tert-butyl N-[[1-[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl]piperidin-3-yl]methyl]-N-propan-2-ylcarbamate?

The canonical SMILES for tert-butyl N-[[1-[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl]piperidin-3-yl]methyl]-N-propan-2-ylcarbamate is Cc1cccc(C(C)C)c1NC(=O)CN1CCCC(CN(C(=O)OC(C)(C)C)C(C)C)C1.

What is the InChIKey of tert-butyl N-[[1-[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl]piperidin-3-yl]methyl]-N-propan-2-ylcarbamate?

The InChIKey is RMQSJLOJUVLPDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H43N3O3/c1-18(2)22-13-9-11-20(5)24(22)27-23(30)17-28-14-10-12-21(15-28)16-29(19(3)4)25(31)32-26(6,7)8/h9,11,13,18-19,21H,10,12,14-17H2,1-8H3,(H,27,30).

What are the key properties of tert-butyl N-[[1-[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl]piperidin-3-yl]methyl]-N-propan-2-ylcarbamate?

tert-butyl N-[[1-[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl]piperidin-3-yl]methyl]-N-propan-2-ylcarbamate has a molecular weight of 445.65 g/mol, XLogP of 5.41, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[[1-[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl]piperidin-3-yl]methyl]-N-propan-2-ylcarbamate is sourced from PubChem (CID 55826127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).