1-tert-butyl-4-[1-[2-[4-[6-[1-(4-tert-butylphenyl)piperidin-4-yl]-2,5,5-trimethylhexan-2-yl]phenoxy]ethyl]azetidin-3-yl]piperidine

C44H71N3O — CID 167158299

About 1-tert-butyl-4-[1-[2-[4-[6-[1-(4-tert-butylphenyl)piperidin-4-yl]-2,5,5-trimethylhexan-2-yl]phenoxy]ethyl]azetidin-3-yl]piperidine

1-tert-butyl-4-[1-[2-[4-[6-[1-(4-tert-butylphenyl)piperidin-4-yl]-2,5,5-trimethylhexan-2-yl]phenoxy]ethyl]azetidin-3-yl]piperidine (PubChem CID 167158299) has the molecular formula C44H71N3O and a molecular weight of 658.07 g/mol. Its IUPAC name is 1-tert-butyl-4-[1-[2-[4-[6-[1-(4-tert-butylphenyl)piperidin-4-yl]-2,5,5-trimethylhexan-2-yl]phenoxy]ethyl]azetidin-3-yl]piperidine.

Molecular Properties

• Compound Name: 1-tert-butyl-4-[1-[2-[4-[6-[1-(4-tert-butylphenyl)piperidin-4-yl]-2,5,5-trimethylhexan-2-yl]phenoxy]ethyl]azetidin-3-yl]piperidine
• PubChem CID: 167158299
• Molecular Formula: C44H71N3O
• Molecular Weight: 658.07 g/mol
• Exact Mass: 657.56
• IUPAC Name: 1-tert-butyl-4-[1-[2-[4-[6-[1-(4-tert-butylphenyl)piperidin-4-yl]-2,5,5-trimethylhexan-2-yl]phenoxy]ethyl]azetidin-3-yl]piperidine
• SMILES: CC(C)(CCC(C)(C)c1ccc(OCCN2CC(C3CCN(C(C)(C)C)CC3)C2)cc1)CC1CCN(c2ccc(C(C)(C)C)cc2)CC1
• InChI: InChI=1S/C44H71N3O/c1-41(2,3)37-11-15-39(16-12-37)46-25-19-34(20-26-46)31-43(7,8)23-24-44(9,10)38-13-17-40(18-14-38)48-30-29-45-32-36(33-45)35-21-27-47(28-22-35)42(4,5)6/h11-18,34-36H,19-33H2,1-10H3
• InChIKey: WYUMVUNRLSKNQV-UHFFFAOYSA-N
• XLogP: 10.20
• TPSA: 18.95 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	658.07
LogP ≤ 5	10.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-4-[1-[2-[4-[6-[1-(4-tert-butylphenyl)piperidin-4-yl]-2,5,5-trimethylhexan-2-yl]phenoxy]ethyl]azetidin-3-yl]piperidine?

The IUPAC name of 1-tert-butyl-4-[1-[2-[4-[6-[1-(4-tert-butylphenyl)piperidin-4-yl]-2,5,5-trimethylhexan-2-yl]phenoxy]ethyl]azetidin-3-yl]piperidine (CID 167158299) is 1-tert-butyl-4-[1-[2-[4-[6-[1-(4-tert-butylphenyl)piperidin-4-yl]-2,5,5-trimethylhexan-2-yl]phenoxy]ethyl]azetidin-3-yl]piperidine.

What is the SMILES notation for 1-tert-butyl-4-[1-[2-[4-[6-[1-(4-tert-butylphenyl)piperidin-4-yl]-2,5,5-trimethylhexan-2-yl]phenoxy]ethyl]azetidin-3-yl]piperidine?

The canonical SMILES for 1-tert-butyl-4-[1-[2-[4-[6-[1-(4-tert-butylphenyl)piperidin-4-yl]-2,5,5-trimethylhexan-2-yl]phenoxy]ethyl]azetidin-3-yl]piperidine is CC(C)(CCC(C)(C)c1ccc(OCCN2CC(C3CCN(C(C)(C)C)CC3)C2)cc1)CC1CCN(c2ccc(C(C)(C)C)cc2)CC1.

What is the InChIKey of 1-tert-butyl-4-[1-[2-[4-[6-[1-(4-tert-butylphenyl)piperidin-4-yl]-2,5,5-trimethylhexan-2-yl]phenoxy]ethyl]azetidin-3-yl]piperidine?

The InChIKey is WYUMVUNRLSKNQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H71N3O/c1-41(2,3)37-11-15-39(16-12-37)46-25-19-34(20-26-46)31-43(7,8)23-24-44(9,10)38-13-17-40(18-14-38)48-30-29-45-32-36(33-45)35-21-27-47(28-22-35)42(4,5)6/h11-18,34-36H,19-33H2,1-10H3.

What are the key properties of 1-tert-butyl-4-[1-[2-[4-[6-[1-(4-tert-butylphenyl)piperidin-4-yl]-2,5,5-trimethylhexan-2-yl]phenoxy]ethyl]azetidin-3-yl]piperidine?

1-tert-butyl-4-[1-[2-[4-[6-[1-(4-tert-butylphenyl)piperidin-4-yl]-2,5,5-trimethylhexan-2-yl]phenoxy]ethyl]azetidin-3-yl]piperidine has a molecular weight of 658.07 g/mol, XLogP of 10.20, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-tert-butyl-4-[1-[2-[4-[6-[1-(4-tert-butylphenyl)piperidin-4-yl]-2,5,5-trimethylhexan-2-yl]phenoxy]ethyl]azetidin-3-yl]piperidine is sourced from PubChem (CID 167158299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).