[1-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]piperidin-4-yl]-[4-(2-ethoxyphenyl)piperazin-1-yl]methanone

C33H49N3O3 — CID 3901784

About [1-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]piperidin-4-yl]-[4-(2-ethoxyphenyl)piperazin-1-yl]methanone

[1-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]piperidin-4-yl]-[4-(2-ethoxyphenyl)piperazin-1-yl]methanone (PubChem CID 3901784) has the molecular formula C33H49N3O3 and a molecular weight of 535.77 g/mol. Its IUPAC name is [1-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]piperidin-4-yl]-[4-(2-ethoxyphenyl)piperazin-1-yl]methanone.

Molecular Properties

• Compound Name: [1-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]piperidin-4-yl]-[4-(2-ethoxyphenyl)piperazin-1-yl]methanone
• PubChem CID: 3901784
• Molecular Formula: C33H49N3O3
• Molecular Weight: 535.77 g/mol
• Exact Mass: 535.38
• IUPAC Name: [1-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]piperidin-4-yl]-[4-(2-ethoxyphenyl)piperazin-1-yl]methanone
• SMILES: CCOc1ccccc1N1CCN(C(=O)C2CCN(Cc3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)CC2)CC1
• InChI: InChI=1S/C33H49N3O3/c1-8-39-29-12-10-9-11-28(29)35-17-19-36(20-18-35)31(38)25-13-15-34(16-14-25)23-24-21-26(32(2,3)4)30(37)27(22-24)33(5,6)7/h9-12,21-22,25,37H,8,13-20,23H2,1-7H3
• InChIKey: SYWVGOBZXIBGOX-UHFFFAOYSA-N
• XLogP: 5.95
• TPSA: 56.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.77
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [1-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]piperidin-4-yl]-[4-(2-ethoxyphenyl)piperazin-1-yl]methanone?

The IUPAC name of [1-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]piperidin-4-yl]-[4-(2-ethoxyphenyl)piperazin-1-yl]methanone (CID 3901784) is [1-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]piperidin-4-yl]-[4-(2-ethoxyphenyl)piperazin-1-yl]methanone.

What is the SMILES notation for [1-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]piperidin-4-yl]-[4-(2-ethoxyphenyl)piperazin-1-yl]methanone?

The canonical SMILES for [1-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]piperidin-4-yl]-[4-(2-ethoxyphenyl)piperazin-1-yl]methanone is CCOc1ccccc1N1CCN(C(=O)C2CCN(Cc3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)CC2)CC1.

What is the InChIKey of [1-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]piperidin-4-yl]-[4-(2-ethoxyphenyl)piperazin-1-yl]methanone?

The InChIKey is SYWVGOBZXIBGOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H49N3O3/c1-8-39-29-12-10-9-11-28(29)35-17-19-36(20-18-35)31(38)25-13-15-34(16-14-25)23-24-21-26(32(2,3)4)30(37)27(22-24)33(5,6)7/h9-12,21-22,25,37H,8,13-20,23H2,1-7H3.

What are the key properties of [1-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]piperidin-4-yl]-[4-(2-ethoxyphenyl)piperazin-1-yl]methanone?

[1-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]piperidin-4-yl]-[4-(2-ethoxyphenyl)piperazin-1-yl]methanone has a molecular weight of 535.77 g/mol, XLogP of 5.95, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]piperidin-4-yl]-[4-(2-ethoxyphenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 3901784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).